Consulta: subjectFacets:"Chemistry"
Registros recuperados: 601
Data/hora: 11/06/2024 05:43:30

Notes on the genus Haematomma (Ascomycota, Lecanoraceae) in Argentina
Provedor de dados: 66
Autores: Messuti,María I; de la Rosa,Iris N.
New information on the taxonomy, chemistry, distribution and ecology are given for seven taxa of the genus Haematomma occurring in Argentina. Two of them, H. flexuosum and H. fluorescens var. fluorescens, are reported for the first time for Argentina. An identification key to the recognized taxa of Haematomma in Argentina is provided.
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Argentina; Chemistry; Distribution; Haematomma; Microlichens.
Ano: 2009
URL: http://www.scielo.org.ar/scielo.php?script=sci_arttext&pid=S0011-67932009000200007

Consequências da exploração agropecuária sobre as condições físicas e químicas dos solos das microrregiões do Nordeste paraense.
Provedor de dados: 14
Autores: FALESI, I. C.; BAENA, A. R. C.; DUTRA, S.
bitstream/item/28925/1/CPATU-BP14.pdf
Tipo: Séries anteriores (INFOTECA-E)
Palavras-chave: Agropecuaria; Nordeste; Zona Bragantina; Pará; Brasil; Cropping system; Nutrient.; Física; Nutriente; Queimada; Química; Sistema de Cultivo; Vegetação.; Solo; Amazonia; Agriculture; Burning; Chemistry; Physics; Vegetation.; Soil.
Ano: 1980
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/381171

Bibliografia de solos.
Provedor de dados: 14
Autores: NASSAR, N. L.
Conceituação geral dos solos. Física do solo. Química do solo. Biologia do solo. Fertilidade e fertilizantes do solo. Levantamento do solo. Conservação do solo. Solos de floresta. Mineralogia do solo. Localidades geográficas. Culturas. Economica. Métodos analíticos. Aerofotogrametria, fotointerpretação e cartografia. Instrumentos e equipamentos.
Tipo: Livro técnico (INFOTECA-E)
Palavras-chave: Cultivo; Biology; Fertility; Survey; Conservation; Plant; Cultivation; Analysis.; Análise; Biologia; Conservação; Fertilidade; Levantamento; Planta; Química; Solo.; Chemistry; Soil.
Ano: 1974
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/373265

Estudo químico e micrográfico de madeiras da Amazônia.
Provedor de dados: 14
Autores: MELO, C. F. M. de; GOMES, J. I.
bitstream/item/57843/1/CPATU-ComTec19.pdf
Tipo: Comunicado Técnico (INFOTECA-E)
Palavras-chave: Jarana; Piquia; Acariquara; Piquiarana; Pau de remo; Holopyxidium jarana; Pipta dema pereguna; Minquartia punctata; Styrax acuminatum; Brasil; Analysis.; Análise; Alexa Grandiflora; Manilkara Huberi; Itaúba; Maçaranduba; Madeira; Melancieira; Mezilaurus Itauba; Paricá; Papel; Polpa; Química; Tecnologia.; Amazonia; Chemistry; Pulp; Paper; Technology; Wood.
Ano: 1979
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/387990

A prática da concentração do latex.
Provedor de dados: 14
Autores: WISNIEWSKI, A.; ROHNELT, R. C.
bitstream/item/69199/1/IAN-Circular3.pdf
Tipo: Séries anteriores (INFOTECA-E)
Palavras-chave: Concentração; Preservação; Cremagem; Concentration; Preservation; Cremation; Analysis.; Análise; Latex; Química; Tecnologia.; Chemistry; Technology.
Ano: 1947
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/387999

Crescimento de freijó (Cordia goeldiana Huber) em plantios experimentais.
Provedor de dados: 14
Autores: CARPANEZZI, A. A.; YARED, J. A. G.
bitstream/item/30794/1/CPATU-BP26.pdf
Tipo: Séries anteriores (INFOTECA-E)
Palavras-chave: Freijo; Recru; Linha; Luz; Efeito; Floresta Nacional do Tapajos; Belterra; Santarém; Pará; Brasil; Brazilian walnut; Growth; Effect; Plantation; Line.; Crescimento; Cordia Goeldiana; Plantio; Química; Solo.; Amazonia; Chemistry; Light; Soil.
Ano: 1981
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/379784

Mistura industrial e análise de borracha para fins específicos.
Provedor de dados: 14
Autores: DOWNS, F. L.
Composição e misturas. O manejo da massa misturada. Vulcanização. Provas químicas. Provas físico-mecânicas.
Tipo: Séries anteriores (INFOTECA-E)
Palavras-chave: Analysis.; Análise; Borracha; Química; Tecnologia.; Chemistry; Rubber; Technology.
Ano: 1945
URL: http://www.infoteca.cnptia.embrapa.br/infoteca/handle/doc/387998

Rainfall chemistry: long range transport versus below cloud scavenging. A two-year study at an inland station (Opme, France)
Provedor de dados: 5
Autores: Bertrand, Guillaume; Celle-jeanton, Helene; Laj, Paolo; Rangognio, Jerome; Chazot, Gilles.
The present study investigates the chemical composition of wet atmospheric precipitation samples on a daily and an intra-event timescales in Opme, an experimental meteorological station located near Clermont-Ferrand, France. The samples have been collected from November 2005 to October 2007. A total of 217 rainwater samples, integrated for 24 h, were collected and analyzed for pH, conductivity, Na+, K+, Mg2+, NH4 (+) , Ca2+, Cl-, NO (3) (-) , SO (4) (2-) , PO (4) (3-) and HCO3 (-) . The composition of the rainwater collected appeared to be controlled by the following potential sources: neutralisation process (association among calcium, ammonium with nitrate and sulphate), marine and terrestrial sources. In order to determine the role of long-range...
Tipo: Text
Palavras-chave: France; Chemistry; Air mass back trajectories; Sequential sampling; Major ions; Rainwater.
Ano: 2008
URL: http://archimer.ifremer.fr/doc/2008/publication-6390.pdf

DEB2009 Symposium : Dynamic Energy Budget, 30 years of research for metabolic organization, Book of abstracts
Provedor de dados: 5
We are pleased to welcome you to at the first Symposium on Metabolic organization in Brest, 19-22 April, 2009. This conference is being organized jointly by Ifremer (French Institute for the Research and Exploitation of the Sea), the Department of Theoretical Biology at Vrije Universiteit Amsterdam, the Universities of Brest (UBO), Marseille (LMGEM-UMR CNRS 6117), Caen (UMRPE2M, LBBM) and Lisbon (Instituto Superior Técnico), the IRD (French Research Institute for Development), the INRA (French National Institute for Agricultural Research), the NIOZ (RoyalNetherlands Institute for Sea Research), the IMARES Wageningen (Institute for Marine Resources and Ecosystem Studies), as all these research teams are involved in research on DEB theory. You are 81 persons...
Tipo: Text
Palavras-chave: Ecology; Bivalve; Chemistry; Ecotoxicology; Physiology; Dynamic energy budget; Biology.
Ano: 2009
URL: http://archimer.ifremer.fr/doc/2009/acte-6790.pdf

Manual of Fish Sclerochronology
Provedor de dados: 5
Autores: Panfili, Jacques; De Pontual, Helene; Troadec, Herve; Wrigh, Peter J.
Sclerochronology, the study of calcified structures to reconstruct the past history of living organisms, is central to fish biology and fisheries management. This manual aims to provide an overview of the current theoretical and practical aspects of sclerochronological studies. By providing information on the nature of calcified structures (otoliths, scales, skeleton), their uses in fish research and methods for preparation and examination, the manual constitutes a comprehensive guide for researchers, technicians and students either new to the field or interested in expanding their range of expertise. The enclosed multimedia version (DVD) is supplemented by videos illustrating the main technical procedures with an alternative navigation mode based on...
Tipo: Text
Palavras-chave: Age; Age determination; Biological aging; Chemistry; Growth; Otolith reading; Otoliths; Scale reading; Scales; Skeleton.
Ano: 2002
URL: http://archimer.ifremer.fr/doc/00017/12801/9742.pdf

The Norwegian North-Atlantic Expeditions 1876-1878. Volume 1. Chemistry
Provedor de dados: 5
Autores: Tornoe, Hercules.
Experiments harve long since been instituted, from time to time , by divers chemists, with the object of investigating the absorption of atmospheric air by the fiuids with which in the course of nature it comes in contact ; but not till of late years has this phenomenon been made the subject of exhaustive treatment in its relation tu ocean water. [NOT CONTROLLED OCR]
Tipo: Text
Palavras-chave: Chemistry; Oceanographical campaign; Expedition; History; Chimie; Campagne océanographique; Voyage; Histoire.
Ano: 1880
URL: http://archimer.ifremer.fr/doc/1880/publication-6928.pdf

Potential Tetany Hazard of N-Fertilized Bromegrass as Indicated by Chemical Composition
Provedor de dados: 18
Autores: Follett, R.F.; Power, J.F.; Grunes, D.L.; Hewes, D.A.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Fertilizer; Mass Import - autoclassified (may be erroneous).
Ano: 1975
URL: http://eprints.nwisrl.ars.usda.gov/294/1/337.pdf

Genetic variability for elements associated with grass tetany in Russian wildrye
Provedor de dados: 18
Autores: Asay, K.H.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1990
URL: http://eprints.nwisrl.ars.usda.gov/538/1/715.pdf

Soil Oxygen and Moisture in Relation to Russet Burbank Potato Yield and Quality
Provedor de dados: 18
Autores: Holder, C.B.; Cary, J.W.
Tipo: Article
Palavras-chave: Potato; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1984
URL: http://eprints.nwisrl.ars.usda.gov/415/1/522.pdf

Response to Selection for Reduced Grass Tetany Potential in Crested Wheatgrass
Provedor de dados: 18
Autores: Asay, K.H.; Mayland, H.F.; Clark, D.H.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1996
URL: http://eprints.nwisrl.ars.usda.gov/662/1/908.pdf

Mineral analysis of forages with near infrared reflectance spectrosopy
Provedor de dados: 18
Autores: Clark, D.H.; Mayland, H.F.; Lamb, R.C.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1987
URL: http://eprints.nwisrl.ars.usda.gov/478/1/602.pdf

Irrigation increases inorganic carbon in agricultural soils
Provedor de dados: 18
Autores: Entry, James A.; Sojka, R.E.; Shewmaker, Glenn E.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2004
URL: http://eprints.nwisrl.ars.usda.gov/1212/1/1131.pdf

Solute response to changing nutrient loads in soil and walled ceramic cup samplers under continuous extraction
Provedor de dados: 18
Autores: Lentz, R.D.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/37/1/1188.pdf

Phosphorus losses in runoff after application of litter from broilers fed high-available phosphorus corn feed
Provedor de dados: 18
Autores: Tarkalson, D.D.; Mikkelsen, R.L.
Recent efforts to reduce phosphorus (P) content of corn grain fed to poultry  have led to the development of low-phytic-acid corn. Research is needed to evaluate  the environmental impact of the application to cropland of manure from animals fed  low-phytic-acid corn. The purpose of this research was to determine P losses in  runoff from a bare Piedmont soil (cecil clay loam; clayey, kaolinitic, thermic, Typic  Kanhapludult) in the southeastern United States receiving surface applications of  broiler litter from birds fed a low-phytic-acid corn (HAP broiler litter). The HAP  litter was applied at rates of 0, 8, 16, 33, 49, 66, and 82 kg P ha-1  . Simulated  rainfall was applied at a rate of 7.6 cm hr-1 on the same day the litter sources were  applied to...
Tipo: Article
Palavras-chave: Corn / maize; Nutrients; Corn; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/64/1/1229.pdf

Composition of Lipids of Cereal Forages as Related to Tetany in Cattle
Provedor de dados: 18
Autores: Bohman, V.R.; Mayland, H.F.; Grunes, D.L.
Tipo: Article
Palavras-chave: Animal health; Chemistry; Small grain; Mass Import - autoclassified (may be erroneous).
Ano: 1985
URL: http://eprints.nwisrl.ars.usda.gov/437/1/550.pdf

Chemical Composition of Agropyron desertorum as Related to Grass Tetany
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.; Stuart, D.M.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1974
URL: http://eprints.nwisrl.ars.usda.gov/248/1/268.pdf

Quantification of bacterial indicators and zoonotic pathogens in dairy wastewater ponds
Provedor de dados: 18
Autores: Dungan, R.S.; Klein, Marcus; Leytem, A.B.
Zoonotic pathogens in land-applied dairy wastewaters are a potential health risk.  The abundance and occurrence of 10 pathogens and 3 fecal indicators was determined by quantitative real-time PCR (qPCR) in 30 dairy wastewaters from southern Idaho.  Samples tested positive for Campylobacter jejuni, stx1- and eaeA-positive Escherichia coli, Listeria monocytogenes, Mycobacterium avium, and Salmonella enterica, with mean recoveries ranging from 1,000 to 10,000 genome copies per mL of wastewater.  The most dominant organisms were C. jejuni and M. avium, being detected in up to 21 and 29 of 30 wastewater ponds, respectively.  The qPCR detection limits for the putative pathogens in the wastewaters ranged from 16 cells mL for M. avium to 1,689 oocysts mL for...
Tipo: Article
Palavras-chave: Chemistry; Manure.
Ano: 2012
URL: http://eprints.nwisrl.ars.usda.gov/1473/1/1438.pdf

Grass tetany
Provedor de dados: 18
Autores: Mayland, H.F.; Greene, L.W.; Robinson, D.L.; Wilkinson, S.R.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1990
URL: http://eprints.nwisrl.ars.usda.gov/1054/1/722.pdf

Linking manure properties to phosphorus solubility in calcareous soils: Importance of the manure carbon to phosphorus ratio
Provedor de dados: 18
Autores: Leytem, A.B.; Turner, B.L.; Raboy, V.; Peterson, K.L.
Land application of manure can increase P transfer in runoff,  although the risk depends in part on the characteristics of the manure.  We assessed this for calcareous soils using manures from swine (Sus  domesticus) fed one of five barley varieties (Hordeum vulgare L.),  including four low phytate mutants and a normal variety, to produce  manures with a range of total P (6.8-4.9 g P water-soluble P  (4.3-8.0 g P kg-'), total N/P ratios (2.5:1-5.5:1), and total C/P ratios  (31:1-67:1). Two experiments were conducted. First, manures were  incorporated into three soils on a N (150 mg N kg-' soil) or P (27.5 mg  P kg-1 soil) basis three times during a 7-wk incubation. Second, 10  additional soils were incubated for 2 wk following a single P-based  manure...
Tipo: Article
Palavras-chave: Chemistry; Calcareous soil; Phosphorous; Mass Import - autoclassified (may be erroneous).
Ano: 2005
URL: http://eprints.nwisrl.ars.usda.gov/17/1/1164.pdf

Contrasting effects of biochar versus manure on soil microbial communities and enzyme activities in an Aridisol
Provedor de dados: 18
Autores: Elzobair, K.A.; Stromberger, M.E.; Ippolito, J.A.; Lentz, R.D.
Biochar has been shown to increase microbial activity, alter microbial community structure, and increase soil fertility in arid and semi-arid soils, but at relatively high rates that may be impractical for large-scale field studies. This contrasts with organic amendments such as manure, which can be abundant and inexpensive if locally available, and thus can be applied to fields at greater rates than biochar. In a field study comparing biochar and manure, a fast pyrolysis hardwood biochar (10 tons per acre), dairy manure (19 tons per acre), a combination of biochar and manure at the aforementioned rates, or no amendment (control) was applied to an Aridisol (n=3) in fall 2008. Plots were annually cropped to corn.  Surface soils (0-12 inches) were sampled...
Tipo: Article
Palavras-chave: Chemistry; Fertility; Soil.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1599/1/1557.pdf

Remote Sensing for Estimated Soil Salinity
Provedor de dados: 18
Autores: Myers, V.I.; Carter, D.L.; Rippert, W.J.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1966
URL: http://eprints.nwisrl.ars.usda.gov/396/1/49.pdf

Stabilizing effect of biochar on soil extracellular enzymes after a denaturing stress
Provedor de dados: 18
Autores: Elzobair, K.A.; Stromberger, M.E.; Ippolito, J.A.
Stabilization of extracellular enzymes may maintain enzymatic activity for ecosystem services such as carbon sequestration, nutrient cycling, and bioremediation, while protecting enzymes from proteolysis and denaturation. A laboratory incubation study was conducted to determine whether a fast pyrolysis biochar (CQuest) derived from oak and hickory hardwood would stabilize extracellular enzymes in soil and prohibit the loss of potential enzyme activity following a denaturing stress, in this case microwaving. Soil was incubated in the presence of biochar (0, 1, 2, 5, or 10% by weight) for 36 days and subsequently exposed to microwave energies of 0, 400, 800, 1600, or 3200 Joules per gram of soil. Soil enzymes (ß-glucosidase, ß-D-cellobiosidase,...
Tipo: Article
Palavras-chave: Chemistry; Soil.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1597/1/1555.pdf

Dairy manure applications and soil health implications
Provedor de dados: 18
Autores: Moore, A.; Satterwhite , Megan; Lehrsch, G.A.; McGeehan, S.
Dairy manure applications can potentially improve soil health by adding organic matter (OM) to the soil.  However, intensive dairy manure applications can cause salt accumulations on arid, irrigated soils, impairing soil health, which can reduce crop growth and yield.  Soil organic matter, a major contributor to soil health, increased by 0.02% for every ton of manure-derived organic matter applied.  While soil OM increases typically improve soil health, salt accumulations from manure applications had antagonistic effects on soil health.  As manure application rates and frequencies increased, soil properties became increasingly saline-sodic, as indicated by elevated EC and SAR values.  Aggregate stability also decreased at the heaviest annual manure...
Tipo: Conference or Workshop Item
Palavras-chave: Application guidelines; Chemistry; Manure.
Ano: 2016
URL: http://eprints.nwisrl.ars.usda.gov/1619/1/1576.pdf

Fluoride Adsorption by a Saline Sodic Soil Irrigated with a High F Water
Provedor de dados: 18
Autores: Robbins, C.W.
Tipo: Article
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1986
URL: http://eprints.nwisrl.ars.usda.gov/463/1/582.pdf

Effect of Soil Contamination on the Mineral Composition of Forage Fertilized with Nitrogen
Provedor de dados: 18
Autores: Mayland, H.F.; Sneva, F.E.
Tipo: Article
Palavras-chave: Chemistry; Fertilizer; Nitrogen; Mass Import - autoclassified (may be erroneous).
Ano: 1983
URL: http://eprints.nwisrl.ars.usda.gov/403/1/508.pdf

Mineral concentrations in soil extracts, forages, and blood sera of cattle grazing on reclaimed uranium-mined land in southeastern Wyoming
Provedor de dados: 18
Autores: Mayland, H.F.; Schuman, G.E.; Booth, D.T.; Waggoner Jr, J.W.
The Pathfinder Uranium Mine which is located in southeastern Wyoming,  was actively mined during the 1960's-1980's. Reclamation involved returning the  spoil/overburden and replacing the salvaged topsoil. The area was revegetated in  1974-1977, but was not grazed until 1980-85. A grazing experiment was then  conducted to determine solubility of mineral elements in soil, uptake by plants and  absorption by grazing animals. Blood sera were collected at 28-30 day intervals  during the three grazing/growing seasons in 1980-1982. Blood sera samples were  frozen and later analyzed by ICP. When compared to published data, plants on the  reclaimed site contained lower concentrations of Ca, Mg, Mn, P, and Zn; but higher  concentrations of Cd, Cr and Ni than plants...
Tipo: Conference or Workshop Item
Palavras-chave: Animal health; Chemistry; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/956/1/1183.pdf

Grass Tetany Hazard of Cereal Forages Based upon Chemical Composition
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.; Lazar, V.A.
Tipo: Article
Palavras-chave: Chemistry; Small grain; Mass Import - autoclassified (may be erroneous).
Ano: 1976
URL: http://eprints.nwisrl.ars.usda.gov/304/1/354.pdf

Selenium Concentrations in Forage on Some High Northwestern Ranges
Provedor de dados: 18
Autores: Carter, D.L.; Robbins, C.W.; Brown, M.J.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1970
URL: http://eprints.nwisrl.ars.usda.gov/88/1/161.pdf

Yield and mineral concentration of HiMag compared to other tall fescue cultivars grown in the Southern Piedmont
Provedor de dados: 18
Autores: Wilkinson, S.R.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1997
URL: http://eprints.nwisrl.ars.usda.gov/683/1/946.pdf

Optimizing phosphorus characterization in animal manures by solution phosphorus-31 nuclear magnetic resonance spectroscopy
Provedor de dados: 18
Autores: Turner, Benjamin L.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 2004
URL: http://eprints.nwisrl.ars.usda.gov/178/1/1124.pdf

Controlling Grass Tetany
Provedor de dados: 18
Autores: Grunes, D.L.; Mayland, H.F.
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1975
URL: http://eprints.nwisrl.ars.usda.gov/1255/1/361.pdf

Interspersed Salt-Affected and Unaffected Dryland Soils of the Lower Rio Grande Valley: I. Chemical, Physical, and Mineralogical Characteristics
Provedor de dados: 18
Autores: Carter, D.L.; Wiegand, C.L.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1965
URL: http://eprints.nwisrl.ars.usda.gov/287/1/32.pdf

The influence of manure phytic acid on phosphorus solubility in calcareous soils
Provedor de dados: 18
Autores: Leytem, A.B.; Smith, D.R.; Applegate, T.J.; Thacker, P.A.
Tipo: Article
Palavras-chave: Chemistry; Calcareous soil; Phosphorous; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/35/1/1185.pdf

Grass Tetany... How to Recognize It, Prevent It, and Treat It
Provedor de dados: 18
Autores: Grunes, D.L.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1977

Performance of high-magnesium cultivars of three cool-season grasses grown in nutrient solution culture
Provedor de dados: 18
Autores: Sabreen, S.; Saiga, S.; Saitoh, H.; Tsuiki, M.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2003
URL: http://eprints.nwisrl.ars.usda.gov/155/1/1097.pdf

Interspersed Salt Affected and Unaffected Dryland Soils of the Lower Rio Grande Valley: II. Occurrence of Salinity in Relation to Infiltration Rates and Profile Characteristics
Provedor de dados: 18
Autores: Wiegand, C.L.; Lyles, L.; Carter, D.L.
Tipo: Article
Palavras-chave: Infiltration; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1966
URL: http://eprints.nwisrl.ars.usda.gov/428/1/53.pdf

Management of soil salinity in South East Australia: Impressions of a visitor
Provedor de dados: 18
Autores: Robbins, Charles W.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/919/1/690.pdf

Fate of biosolids Cu and Zn in a semi-arid grassland
Provedor de dados: 18
Autores: Ippolito, J.A.; Barbarack, K.A.; Brobst, R.B.
Tipo: Article
Palavras-chave: Soil; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1308/1/1287.pdf

Determing Higher Fatty Acid Levels in Plant Materials
Provedor de dados: 18
Autores: Mayland, H.F.
The higher fatty acids (HFA) are important plant constituents that are implicated in the grass tetany hazard in livestock.  A method is given whereby a technician can analyze 12 forage samples daily for HFA content.    The method consists of saponifying the plant material in ethanol and KOH and extracting the subsequently acidified HFA with petroleum ether.  The petroleum ether phase is evaporated and the HFA residue is dissolved in ethanol and then titrated with standardized isobutanolic KOH in the absence of Oxygen by using an Nitrogen atmosphere.  A standard plant sample, analyzed over a 37-day period, had a mean of 136 mmol H+kg ± 4.5, where 0.1 mmol H+ℓ palmitic standard  was determined with an accuracy of 99 ± 1.9%.
Tipo: Article
Palavras-chave: Chemistry; Forage quality; Grass forage.
Ano: 1979
URL: http://eprints.nwisrl.ars.usda.gov/1442/1/436.PDF

The characterization of trace metals and organics in spent foundry sands over a one-year period
Provedor de dados: 18
Autores: Dungan, R.S.
Tipo: Article
Palavras-chave: Soil; Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1305/1/1282.pdf

Daily carbohydrate accumulation in eight tall fescue cultivars
Provedor de dados: 18
Autores: Shewmaker, G.E.; Mayland, H.F.; Roberts, C.A.; Harrison, P.A.; Chatterton, N.J.; Sleper, D.A.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/1264/1/1241.pdf

The influence of high application rates of polyacrylamide on microbial metabolic potential in an agricultural soil
Provedor de dados: 18
Autores: Sojka, R.E.; Entry, J.A.; Fuhrmann, J.J.
Tipo: Article
Palavras-chave: Application Strategies; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/30/1/1179.pdf

Nonstructural carbohydrates: Challenges and progress in forage testing
Provedor de dados: 18
Autores: Shewmaker, Glenn; Mayland, Hank.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2002
URL: http://eprints.nwisrl.ars.usda.gov/946/1/1081.pdf

A Method for Measuring Oxygen and Carbon Dioxide in Soil
Provedor de dados: 18
Autores: Cary, J.W.; Holder, C.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1982
URL: http://eprints.nwisrl.ars.usda.gov/394/1/498.pdf

Copper and zinc speciation in a biosolids-amended semiarid grassland soil
Provedor de dados: 18
Autores: Ippolito, J.A.; Barbarick, K.A.; Brobst, R.B.
Predicting trace metal solid phase speciation changes associated with long-term biosolids land application is important for understanding and improving environmental quality.  Biosolids were surface-applied (no incorporation; 0, 1, 2, 5, 10, and 15 tons per acre) to a semi-arid grassland in 1991 (single) or again in 2002 (repeated).  In July 2003, soils were obtained from the 0-3, 3-6, and 6-12-inch depths in all plots.  Using soil pH, soluble anion and cation concentrations from 0.01 moles per liter calcium chloride extractions, and dissolved organic carbon content, copper and zinc associated with minerals, hydrous ferric oxide, or dissolved organic phases was modeled using Visual Minteq.  Scanning electron microscopy and energy dispersive x-ray analysis...
Tipo: Article
Palavras-chave: Chemistry; Soil.
Ano: 2014
URL: http://eprints.nwisrl.ars.usda.gov/1556/1/1512.pdf

Nonstructural carbohydrate and digestibility patterns in orchardgrass swards during daily defoliation sequences initiated in evening and morning
Provedor de dados: 18
Autores: Griggs, T.C.; McAdam, J.W.; Mayland, H.F.; Burns, J.C.
Herbage soluble carbohydrate (SC) levels vary diurnally and livestock  intake can be higher for herbage harvested or allocated to  animals in the evening than in the morning. Few assessments of SC  and digestibility patterns have been made during sward depletion in  rotationally stocked orchardgrass (Dactylis glomerata L.). We tested  the hypothesis that simulated evening daily pasture allocation increases  24-h mean herbage SC and digestibility levels relative to morning  allocation. Total nonstructural carbohydrate (TNC) and in vitro  true dry matter digestibility (IVTDMD) levels were compared during  24-h clipping sequences initiated at 1900 h (PM) and 0700 h (AM).  Sward height was progressively reduced from 40 to 8 cm at 6-h intervals  in October,...
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2005
URL: http://eprints.nwisrl.ars.usda.gov/16/1/1163.pdf

Genetic variation for Ca, Mg, and K concentrations in Agropyrons and Psathyrostachys
Provedor de dados: 18
Autores: Mayland, H.F.; Asay, K.H.; Vogel, K.P.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1988
URL: http://eprints.nwisrl.ars.usda.gov/918/1/661.pdf

Description of Equilibrium Chemistry During Soil-Water Transport
Provedor de dados: 18
Autores: Robbins, C.W.; Wagenet, R.J.; Jurinak, J.J.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1980
URL: http://eprints.nwisrl.ars.usda.gov/901/1/460.pdf

Mineral uptake of high-Mg cultivars of Italian ryegrass and tall fescue grown under different level of potassium
Provedor de dados: 18
Autores: Sabreen, Shamima; Saiga, Suguru; Tsuiki, Mikinori; Mayland, Henry F.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2002
URL: http://eprints.nwisrl.ars.usda.gov/947/1/1083.pdf

Biochar and manure effects on nitrogen nutrition in silage corn
Provedor de dados: 18
Autores: Lentz, R.D.; Ippolito, J.A.; Spokas, K.A.
Aluminum-based water treatment residuals (Al-WTR) have a strong affinity to sorb phosphorus.  In a proof-of-concept greenhouse column study, Al-WTR was surface-applied at 0, 62, 124, and 248 Mg/ha to 15 cm of soil on top of 46 cm of sand; Al-WTR rates were estimated to capture 0, 10, 20, and 40 years of phosphorus from an urban watershed entering an engineered wetland in Boise, Idaho, USA.  Creeping red fescue (Festuca rubra) was established in all columns; one set of columns received no Al-WTR or plants.  After plant establishment, once per week over a 12-week period, ~1.0 pore volumes of ~0.20 mg phosphorus/L was added to each column.  Infiltration rates were measured, leachate was collected and analyzed for soluble phosphorus, and fescue yield,...
Tipo: Article
Palavras-chave: Chemistry; Soil quality.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1592/1/1550.pdf

Irrigation increases carbon in agricultural soils
Provedor de dados: 18
Autores: Entry, James A.; Sojka, R.E.; Shewmaker, Glenn E.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2003
URL: http://eprints.nwisrl.ars.usda.gov/942/1/1123.pdf

Salt- and sodium-affected soils
Provedor de dados: 18
Autores: Robbins, Charles W.; Gavlak, R.G.
This publication is designed to help identify salt- and  sodium-affected soils, the salt or sodium sources, how  to take soil and water samples, how to reduce the harmful  effects of salts and sodium and where to get advice  in making reclamation and management decisions for  each situation.  Salt- and sodium-affected soils, and waters used for  irrigation, present a complex combination of problems  and possible solutions. It is not the intent here to cover  all technical aspects or possible treatment approaches  available, but rather to give a simplified overview of  what should be considered in diagnosing and managing  salt- and sodium-affected soils and irrigation waters.  Since summarizing the effects of salt and sodium on  soils and plants is...
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/1123/1/681.pdf

Ash, carbon isotope discrimination, and silicon as estimators of transpiration efficiency in crested wheatgrass
Provedor de dados: 18
Autores: Mayland, H.F.; Johnson, D.A.; Asay, K.H.; Read, J.J.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/600/1/803.pdf

Variation in mineral concentration and grass tetany potential among Russian Wildrye accessions
Provedor de dados: 18
Autores: Jefferson, P.G.; Mayland, H.F.; Asay, K.H.; Berdahl, J.D.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2001
URL: http://eprints.nwisrl.ars.usda.gov/119/1/1041.pdf

Nitrate accumulation and movement under deficit irrigation in soil receiving cattle manure and commercial fertilizer
Provedor de dados: 18
Autores: Tarkalson, D.D.; Payero, J.O.; Ensley, S.M.; Shapiro, C.A.
Nitrate leaching from agricultural soils can increase groundwater nitrate concentrations.  The objectives of the study were to assess the accumulation and movement of nitrate in the  soil profile over a 2-year period under deficit irrigation conditions following a one time  application of N in cattle feedlot manure and commercial fertilizer to corn at rates to achieve  yield goals expected under conditions of full irrigation. Cattle manure and ammonium  nitrate were applied in 2002 at the University of Nebraska recommended rate (1M and 1F ;  respectively) and cattle manure was applied at twice the recommended rate (2M) for N for  the 2002 corn (Zea mays L.) crop. The recommended rate was based on expected yields under  full irrigation. The manure N...
Tipo: Article
Palavras-chave: Chemistry; Fertilizer; Nitrogen; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/59/1/1220.pdf

Trace mineral nutrition of ruminants on forage based systems
Provedor de dados: 18
Autores: Mayland, H.F.
Tipo: Conference or Workshop Item
Palavras-chave: Animal health; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1986
URL: http://eprints.nwisrl.ars.usda.gov/1041/1/623.pdf

Livestock GRACEnet: A workgroup dedicated to evaluating and mitigating emissions from livestock production
Provedor de dados: 18
Autores: Leytem, A.B.; Dungan, R.S.
livestock operations can potentially affect air quality at local, regional, and even global scales. These pollutants, many of which are generated through various anthropogenic activities, are being increasingly scrutinized by regulatory authorities. Regulation of emissions from livestock production systems will ultimately increase on farm costs, which will then be passed onto consumers.  Therefore, it is essential that scientifically based emission factors are developed for on-farm emissions of air quality constituents to improve inventories and assign appropriate reduction targets. To generate a larger database of on-farm emissions, the USDA–ARS created the workgroup Livestock GRACEnet (Greenhouse gas Reduction through Agricultural Carbon Enhancement...
Tipo: Article
Palavras-chave: Air Emissions; Application guidelines; Chemistry.
Ano: 2014
URL: http://eprints.nwisrl.ars.usda.gov/1542/1/1499.pdf

Comparative mapping of fiber, protein, and mineral content QTLs in two interspecific Leymus wildrye full-sib families
Provedor de dados: 18
Autores: Larson, S.R.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/1262/1/1239.pdf

Suspended organic matter removal from aqueous extracts of high pH soils
Provedor de dados: 18
Autores: Robbins, C.W.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1992
URL: http://eprints.nwisrl.ars.usda.gov/1211/1/778.pdf

Forage Crops: Grass Tetany
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1975
URL: http://eprints.nwisrl.ars.usda.gov/752/1/318.pdf

Understanding salt and sodium in soils, irrigation water and shallow groundwaters: A companion to the software program SWAGMAN-Whatif
Provedor de dados: 18
Autores: Robbins, C.W.; Meyer, W.S.; Prathapar, S.A.; White, R.J.G.
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1991
URL: http://eprints.nwisrl.ars.usda.gov/1190/1/731.pdf

Improving exposed subsoils with fertilizers and crop rotations
Provedor de dados: 18
Autores: Robbins, C.W.; Mackey, B.E.; Freeborn, L.L.
Tipo: Article
Palavras-chave: Fertilizer; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1997
URL: http://eprints.nwisrl.ars.usda.gov/681/1/944.pdf

Magnesium Concentration in Agropyron desertorum Fertilized with Mg and N
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.
Tipo: Article
Palavras-chave: Chemistry; Fertilizer; Mass Import - autoclassified (may be erroneous).
Ano: 1974
URL: http://eprints.nwisrl.ars.usda.gov/245/1/265.pdf

A Combined Salt Transport-Chemical Equilibrium Model for Calcareous and Gypsiferous Soils
Provedor de dados: 18
Autores: Robbins, C.W.; Wagenet, R.J.; Jurinak, J.J.
Tipo: Article
Palavras-chave: Calcareous soil; Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1980
URL: http://eprints.nwisrl.ars.usda.gov/372/1/457.pdf

Nutrient losses from manure and fertilizer applications as impacted by time to first runoff event
Provedor de dados: 18
Autores: Smith, D.R.; Owens, P.R.; Leytem, A.B.; Warnemuende, E.A.
Nutrient losses to surface waters following fertilization contribute to eutrophication. This study was conducted to compare the impacts of  fertilization with inorganic fertilizer, swine (Sus scrofa domesticus) manure or poultry (Gallus domesticus) litter on runoff water quality, and  how the duration between application and the first runoff event affects resulting water quality. Fertilizers were applied at 35 kg P ha-1-, and  the duration between application and the first runoff event varied between 1 and 29 days. Swine manure was the greatest risk to water quality  1 day after fertilization due to elevated phosphorus (8.4 mg P L -1) and ammonium (10.3 mg NH4-N L-1) concentrations; however, this risk  decreased rapidly. Phosphorus concentrations were 2.6...
Tipo: Article
Palavras-chave: Nutrients; Chemistry; Fertilizer; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/61/1/1223.pdf

Biochar and manure effects on net nitrogen mineralization and greenhouse gas emissions from calcareous soil under corn
Provedor de dados: 18
Autores: Lentz, R.D.; Ippolito, J.A.; Spokas, K.A.
Few multiyear field studies have examined the impacts of a one-time biochar application on net N mineralization and greenhouse gas emissions in an irrigated, calcareous soil; yet such applications are hypothesized as a means of sequestering atmospheric CO2 and improving soil quality.  We fall-applied four treatments, stockpiled dairy manure (42 Mg/ha dry wt.); hardwood-derived biochar (22.4 Mg/ha); combined biochar and manure; and no amendments (control).  Nitrogen fertilizer was applied in all plots and years based on treatment’s pre-season soil test N and crop requirements, and accounting for estimated N mineralized from added manure.  From 2009 to 2011 we measured greenhouse gas fluxes using vented chambers, net N mineralization (NNM) using buried bags,...
Tipo: Article
Palavras-chave: Corn; Manure; Chemistry; Nitrogen; Soil.
Ano: 2014
URL: http://eprints.nwisrl.ars.usda.gov/1558/1/1514.pdf

Phosphorus Biogeochemistry Across a Precipitation Gradient in Grasslands of Central North America
Provedor de dados: 18
Autores: Ippolito, J.A.; Blecker, S.W.; Freeman, C.L.; McCulley, R.L.; Blair, J.M.; Kelly, E.F.
Soil P transformations and distribution studies under water limited conditions that characterize many grasslands may provide further insight into the importance of abiotic and biotic P controls within grassdominated ecosystems. We assessed transformations between P pools across four sites spanning the shortgrass steppe, mixed grass prairie, and tallgrass prairie along a 400-mm precipitation gradient across the central Great Plains. Pedon total elemental and constituent mass balance analyses reflected a pattern of increased chemical weathering from the more arid shortgrass steppe to the more mesic tallgrass prairie. Soil surface A horizon P accumulation was likely related to increased biocycling and biological mining. Soluble P, a small fraction of total P...
Tipo: Article
Palavras-chave: Soil; Phosphorous; Chemistry.
Ano: 2010
URL: http://eprints.nwisrl.ars.usda.gov/1370/1/1353.pdf

Soil Oxygen
Provedor de dados: 18
Autores: Sojka, R.E.
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1995
URL: http://eprints.nwisrl.ars.usda.gov/789/1/877.pdf

Mg and K effects on cation uptake and dry matter accumulation in tall fescue (Festuca arundinacea)
Provedor de dados: 18
Autores: Shewmaker, G.E.; Johnson, D.A.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1263/1/1240.pdf

Calculating pH from EC and SAR values in salinity models and SAR from soil and bore water pH and EC data
Provedor de dados: 18
Autores: Robbins, C.W.; Meyer, W.S.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1990
URL: http://eprints.nwisrl.ars.usda.gov/539/1/716.pdf

Selenium absorption by two-grooved milkvetch and western wheatgrass from selenomethionine, selenocystine, and selenite
Provedor de dados: 18
Autores: Williams, M. Coburn; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1992
URL: http://eprints.nwisrl.ars.usda.gov/575/1/770.pdf

Calcium, magnesium, and potassium uptake by crested wheatgrass grown on calcareous soils
Provedor de dados: 18
Autores: Robbins, C.W.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Calcareous soil; Potassium; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/597/1/796.pdf

Recommending Soil Copper Thresholds for Potato Production in Idaho
Provedor de dados: 18
Autores: Moore, Amber; Satterwhite , Megan; Ippolito, J.A.
A rising concern with the application of dairy wastes to agricultural fields is the accumulation of copper in the soil. Copper sulfate from cattle footbaths is washed out of dairy barns and into wastewater lagoons. Potato growers are concerned about this issue, as many of the predominant dairy producing areas in Southern Idaho are also in Idaho’s established potato production regions. The objective of this project was to evaluate potato growth and copper plant uptake for potatoes grown under low, moderate, and excessively high soil copper concentrations. This study was conducted in 2011 in a greenhouse setting at the USDA ARS Kimberly Research Station. To establish an effective copper response curve, 6 rates of copper sulfate (0, 100, 200, 300, 400, and...
Tipo: Technical Bulletin
Palavras-chave: Potato; Chemistry; Manure.
Ano: 2013
URL: http://eprints.nwisrl.ars.usda.gov/1478/1/1443.pdf

Carbon Dioxide Partial Pressure in Lysimeter Soils
Provedor de dados: 18
Autores: Robbins, Charles W.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1986
URL: http://eprints.nwisrl.ars.usda.gov/447/1/565.pdf

Interactive Effects of Copper on Alfalfa Growth, Soil Copper, and Soil Bacteria
Provedor de dados: 18
Autores: Ippolito, J.A.; Ducey, Tom; Tarkalson, D.D.
Copper sulfate foot baths are a management practice used by dairy farms in an effort to control hoof infections. As an unintended consequence, agricultural soils experience Cu accumulation when spent foot baths are disposed of in wastewater lagoons that are utilized for irrigation purposes.  We investigated the effect of Cu applications (up to 1000 mg/kg) to a Xeric Haplocalcid (Declo series) and a Typic Calciaquoll (Logan series) on alfalfa (Medicago sativa) growth and Cu concentration, soil total and diethylenetriaminepentaacetic acid (DTPA)-extractable Cu, and the soil microbial community diversity using ribosomal intergenic spacer analysis (RISA).  Copper application up to 250 mg/kg did not affect alfalfa growth; above 500 mg/kg alfalfa did not grow....
Tipo: Article
Palavras-chave: Alfalfa; Application guidelines; Chemistry; Manure.
Ano: 2011
URL: http://eprints.nwisrl.ars.usda.gov/1423/1/1393.pdf

Grass Tetany... How to Recognize It, Prevent It, and Treat It
Provedor de dados: 18
Autores: Grunes, D.L.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Practical farm efficiency; Mass Import - autoclassified (may be erroneous).
Ano: 1976

Influence of irrigated agriculture on soil carbon and microbial community structure
Provedor de dados: 18
Autores: Entry, James A.; Fuhrmann, Jeffry J.; Sojka, R.E.; Shewmaker, Glen A.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2004
URL: http://eprints.nwisrl.ars.usda.gov/1213/1/1132.pdf

Fate of biosolids trace metals in a dryland wheat agroecosystem
Provedor de dados: 18
Autores: Ippolito, J.A.; Barbarack, K.A.
Tipo: Article
Palavras-chave: Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1298/1/1275.pdf

Chemistry and microbial activity of forest and pasture riparian-zone soils along three Pacific Northwest streams
Provedor de dados: 18
Autores: Griffiths, Robert P.; Entry, James A.; Ingham, Elaine R.; Emmingham, William H.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1997
URL: http://eprints.nwisrl.ars.usda.gov/685/1/949.pdf

Selenium adsorption to aluminum-based water treatment residuals
Provedor de dados: 18
Autores: Ippolito, J.A.; Scheckel, K.G.; Barbarack, K.A.
Tipo: Article
Palavras-chave: Soil; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1340/1/1317.pdf

Effects of Salts on Oxygen Diffusion Rate Measurements in Unsaturated Soils
Provedor de dados: 18
Autores: Rickman, Ron W.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1968
URL: http://eprints.nwisrl.ars.usda.gov/175/1/111.pdf

Phosphorus mobility in soil columns treated with dairy manures and commercial fertilizer
Provedor de dados: 18
Autores: Tarkalson, D.D.; Leytem, A.B.
Tipo: Article
Palavras-chave: Manure; Application guidelines; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1311/3/1288.pdf

Nonstructural carbohydrates in tall fescue cultivars: Relationship to animal preference
Provedor de dados: 18
Autores: Mayland, Henry F.; Shewmaker, Glenn E.; Harrison, Philip A.; Chatterton, N. Jerry.
Tipo: Article
Palavras-chave: Feed preference; Chemistry; Animal preference; Mass Import - autoclassified (may be erroneous).
Ano: 2000
URL: http://eprints.nwisrl.ars.usda.gov/113/1/1025.pdf

Investigation of copper sorption by sugar beet processing lime waste
Provedor de dados: 18
Autores: Ippolito, J.A.; Strawn, D.G.; Scheckel, K.G.
In the western US, sugar beet processing for sugar recovery generates a lime-based waste product (~250,000 megagrams/yr) that has little liming value in the region’s calcareous soils.  This area has recently experienced an increase in dairy production, with dairies utilizing copper-based hoof baths to prevent hoof diseases.  A concern exists regarding soil copper accumulation as spent hoof baths may be disposed of in waste ponds with pond waters utilized for irrigation.  The objective of this preliminary study was to evaluate the ability of lime waste to sorb copper.  Lime waste was mixed with increasing copper-containing solutions (up to 100,000 mg/kg), at various buffered pH values (6, 7, 8, 9), and shaken over various time periods (up to 30 days)....
Tipo: Article
Palavras-chave: Sugarbeet; Chemistry; Manure; Soil.
Ano: 2013
URL: http://eprints.nwisrl.ars.usda.gov/1504/1/1468.pdf

Soil profile modification and cotton production
Provedor de dados: 18
Autores: Campbell, R.B.; Busscher, W.J.; Beale, O.W.; Sojka, R.E.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1988
URL: http://eprints.nwisrl.ars.usda.gov/1049/1/660.pdf

Organic Waste Nitrogen and Phosphorus Dynamics Under Dryland Agroecosystems
Provedor de dados: 18
Autores: Ippolito, J.A.; Barbarick, K.A.
Organic waste beneficial-use programs effectively recycle plant nutrients when applied at agronomic rates. Plant-nutrient availability, transport, and fate questions have arisen when organic wastes such as biosolids have been applied to dryland agroecosystems. What is the Nfertilizer equivalency of biosolids? What is the N mineralization rate of biosolids over periods of excess moisture or drought, and over long periods of time? Would biosolids, applied at an agronomic N rate for dryland winter wheat (Triticum aestivum L.), oversupply P? If overapplication occurred, what would the repercussions be in terms of excess soil P? Our objectives were to determine: biosolids N fertilizer equivalency; biosolids N mineralization during years of above and below...
Tipo: Conference or Workshop Item
Palavras-chave: Soil; Animal; Phosphorous; Chemistry.
Ano: 2010
URL: http://eprints.nwisrl.ars.usda.gov/1378/1/1350.pdf

Addition of activated switchgrass biochar to an aridic subsoil increases microbial nitrogen cycling gene abundances
Provedor de dados: 18
Autores: Ducey, Tom; Ippolito, J.A.; Cantrell, K.B.; Novak, J.M.; Lentz, R.D.
It has been demonstrated that soil amended with biochar, designed specifically for use as a soil conditioner, results in changes to the microbial populations that reside therein. These changes have been reflected in studies measuring variations in microbial activity, biomass, and community structure. Despite these studies, very few experiments have been performed examining microbial genes involved in nutrient cycling processes. Given the paucity of research in this area, we designed a six-month study in a Portneuf soil (coarse-silty, mixed, superactive, mesic Durinodic Xeric Haplocalcid) treated with three levels (1%, 2%, and 10% w/w ratio) of a biochar pyrolyzed from switchgrass (Panicum virgatum) at 350°C and steam activated at 800°C to measure the...
Tipo: Article
Palavras-chave: Amendments; Chemistry; Nitrogen; Soil.
Ano: 2013
URL: http://eprints.nwisrl.ars.usda.gov/1517/1/1481.pdf

Dry Matter Production and Nitrogen Utilization by Six Potato Cultivars
Provedor de dados: 18
Autores: Kleinkopf, G.E.; Westermann, D.T.; Dwelle, R.B.
Tipo: Article
Palavras-chave: Chemistry; Potato; Mass Import - autoclassified (may be erroneous).
Ano: 1981
URL: http://eprints.nwisrl.ars.usda.gov/377/1/464.pdf

Testing Soil for Micronutrients
Provedor de dados: 18
Autores: Leggett, Glen E.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Soil; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1968
URL: http://eprints.nwisrl.ars.usda.gov/966/1/135.pdf

Use of Fly Ash as a Liming Material of Corn and Soybean Production on an Acidic Sandy Soil
Provedor de dados: 18
Autores: Tarkalson, D.D.; Shapiro, C.A.; Petersen, J.L.
Fly ash (FA) produced from subbituminous coal combustion can potentially serve as a lime material for crop production in acidic soils. A five-year study was conducted to determine if FA was an effective liming material in an acid sandy soil under corn and soybean grain production. Fly ash and pelletized lime (PL) were surface applied at rates ranging from 3,200 to 6,400 and 1,416 to 5,658 kg/ha (0.5 to 2 times the recommended rate) at two sites near Brunswick, NE, respectively. At Site A, lime source additions increased soil pH by 0.7 units and decreased soil exchangeable Al by 7.3 mg/kg to a depth of 20 cm. Lime applications resulted in pH increase during the first year (2004) at the 0 to 10-cm depth, and in 2007 at the 10 to 20-cm depth. At Site B, soil...
Tipo: Article
Palavras-chave: Soil; Chemistry.
Ano: 2010
URL: http://eprints.nwisrl.ars.usda.gov/1363/2/1340.pdf

Grass tetany
Provedor de dados: 18
Autores: Mayland, H.F.
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1988
URL: http://eprints.nwisrl.ars.usda.gov/770/1/606.pdf

Evapotranspiration and Soil Moisture-Fertilizer Interrelations with Irrigated Winter Wheat in the Southern High Plains
Provedor de dados: 18
Autores: Jensen, M.E.; Sletten, W.H.
Irrigated and dry/and winter wheat is one of  the major crops produced in the High Plains of  Texas. As reported by the U.S. Census of Agriculture  the acreages of irrigated wheat harvested  in the High Plains in 1950, 1954, and 1959 were  133,000, 179,000 and 380,000 acres, respectively.  Additional irrigated wheat is used only for grazing  purposes. The major part of the irrigated  winter wheat harvested in the mid-1950's was in  Castro, Deaf Smith, Floyd, Hale, Parmer, and  Swisher Counties. The soils in these counties consist  mostly of clay looms and silty clay loams. Continued expansion in irrigated wheat  acreage has occurred since 1959, especially north  of the Canadian River.
Tipo: Technical Bulletin
Palavras-chave: Small grain; Soil water (soil moisture); Fertilizer; Chemistry; Evapotranspiration; Mass Import - autoclassified (may be erroneous).
Ano: 1965
URL: http://eprints.nwisrl.ars.usda.gov/1141/1/21.pdf

Predicting Optimum Depth of Profile Modification by Deep Plowing for Improving Saline-Sodic Soils
Provedor de dados: 18
Autores: Rasmussen, W.W.; McNeal, B.L.
Tipo: Article
Palavras-chave: Tillage; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1973
URL: http://eprints.nwisrl.ars.usda.gov/243/1/261.pdf

Sustainable manure management
Provedor de dados: 18
Autores: Leytem, A.B.; Dungan, R.S.; Kleinman, P.J.
The sustainability of modern manure management is far from certain, with many demonstrating significant limitations from the stand point of efficient use of manure resources and protection of environmental quality and human health. As demonstrated through this review, for manure management to be sustainable, a broad array of issues must be considered and addressed, all in the context of highly competitive modern livestock production systems that largely seek to minimize costs to the consumer. In the past decade there have been major innovations in the areas of land application, manure treatment and processing and in the science of understanding the impact of manure management. As a result, major opportunities exist to improve the components of manure...
Tipo: Book Section
Palavras-chave: Application guidelines; Chemistry; Nutrient losses; Soil quality.
Ano: 2014
URL: http://eprints.nwisrl.ars.usda.gov/1589/3/1545.pdf

Designer, acidic biochar influences calcareous soil characteristics
Provedor de dados: 18
Autores: Ippolito, J.A.; Ducey, Tom; Cantrell, K.B.; Novak, J.M.; Lentz, R.D.
An acidic (pH 5.8) biochar was created using a low pyrolysis temperature (350 degrees celsius) and steam activation to potentially improve the soil physicochemical status of an eroded calcareous soil.  Biochar was added at 0, 1, 2, and 10 percent (by weight) to an eroded Portneuf soil (coarse-silty, mixed, superactive, mesic Durinodic Xeric Haplocalcid) and destructively sampled at 1, 2, 3, 4, 5, and 6 month intervals.  Soil was analyzed for volumetric water content, pH, nitrate-nitrogen, ammonium-nitrogen, plant-available iron, zinc, manganese, copper, and phosphorus, organic carbon, carbon dioxide respiration, and microbial enumeration via extractable DNA and 16S rRNA gene copies.  Soil water content increased with biochar application regardless of rate;...
Tipo: Article
Palavras-chave: Calcareous soil; Chemistry; Soil.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1598/1/1556.pdf

Environmental implications of inositol phosphates in animal manures
Provedor de dados: 18
Autores: Leytem, A.B.; Maguire, R.O.
Animal production in the USA is valued at more  than $100 billion and has consolidated significantly  during the last 20 years, with a larger  number of animals being produced on an  increasingly smaller land base (Kellogg et al.,  2000). Manure generated from animal production  is currently estimated to exceed 335 million t  of dry matter per year in the USA, while global  manure production is estimated at —13 billion t  of dry matter per year (Mullins et al., 2005).  Manures contain significant amounts of phosphorus,  with values between 6.7 and 29.1 g P/kg on  a dry weight basis reported for several species  of animals (Barnett, 1994). This phosphorus  includes inorganic and organic forms, with the  latter constituting between 10°/a and 80% of the...
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/832/1/1222.pdf

Photogrammetry and Temperature Sensing for Estimating Soil Salinity
Provedor de dados: 18
Autores: Myers, Victor I.; Carter, D.L.; Rippert, W.J.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1966
URL: http://eprints.nwisrl.ars.usda.gov/1002/1/37.pdf

Field-scale evaluation of phosphorus leaching in acid sandy soils receiving swine waste
Provedor de dados: 18
Autores: Nelson, N.O.; Parsons, J.E.; Mikkelsen, R.L.
Tipo: Article
Palavras-chave: Chemistry; Phosphorous; Mass Import - autoclassified (may be erroneous).
Ano: 2005
URL: http://eprints.nwisrl.ars.usda.gov/23/1/1171.pdf

Compost and manure effects on fertilized corn silage yield and nitrogen uptake under irrigation
Provedor de dados: 18
Autores: Lehrsch, G.A.; Kincaid, D.C.
Dairy manure increases the yields of dry bean (Phaseolus vulgaris L.) and  spring wheat (Triticum aestivum L.) from eroded, furrow-irrigated soils and may  increase corn (Zea mays L.) silage yield from steeper eroded areas under sprinkler irrigation.  In a 2-year field study in southern Idaho on Portneuf silt loam (coarse silty,  mixed, superactive, mesic Durinodic Xeric Haplocalcid), the effects of a one-time,  fall application of 29 or 72 Mg ha-1 of dry manure or 22 or 47 Mg ha21 of dry  compost on subsequent silage yield and nitrogen (N) uptake from previously eroded,  sprinkler-irrigated hill slopes were evaluated. In October 1999, stockpiled or  composted dairy manure was disked to a depth of 0.15 m into plots with slopes from  0.8 to 4.4%. After...
Tipo: Article
Palavras-chave: Corn / maize; Corn; Composted manure; Chemistry; Fertilizer; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/66/1/1230.pdf

The effectiveness of recovered magnesium phosphates as fertilizers in neutral and slightly alkaline soils
Provedor de dados: 18
Autores: Massey, M.S.; Davis, J; Ippolito, J.A.; Sheffield, R.E.
Magnesium phosphates such as struvite (MgNH4PO4x6H2O) can be recovered from municipal, industrial and agricultural wastewaters.  However, minimal research has been conducted on the beneficial reuse of these recovered products; conducted research has focused on low pH soils.  This study determined whether recovered struvite and dittmarite (MgNH4PO4xH2O) were effective P fertilizers in alkaline soils.  In addition to commercially available triple superphosphate (TSP) and certified organic rock phosphate (RP), recovered struvite, dittmarite, and a heterogeneous recovered phosphate were evaluated in a laboratory dissolution study and as fertilizers for spring wheat (Triticum aestivum L.) in a greenhouse study.  Struvite and dittmarite were much more soluble...
Tipo: Article
Palavras-chave: Chemistry; Fertility; Soil quality; Water.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1576/1/1532.pdf

Chemical oxygen demand fate from cottage cheese (acid) whey applied to a sodic soil
Provedor de dados: 18
Autores: Jones, S.B.; Hansen, C.L.; Robbins, C.W.
Tipo: Article
Palavras-chave: Whey; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/594/1/793.pdf

Evaluation of phosphorus characterization in broiler ileal digesta, manure, and litter samples: 31P-NMR vs. HPLC
Provedor de dados: 18
Autores: Leytem, A.B.; Kwanyuen, P.; Plumstead, P.W.; Maguire, R.O.; Brake, J.
Using 31-phosphorus nuclear magnetic resonance spectroscopy ((31)P-NMR) to characterize phosphorus (P) in animal manures and litter has become a popular technique in the area of nutrient management. To date, there has been no published work evaluating P quantification in manure/litter samples with (31)P-NMR compared to other accepted methods such as high performance liquid chromatography (HPLC). To evaluate the use of (31)P-NMR to quantify myo-inositol hexakisphosphate (phytate) in ileal digesta, manure, and litter from broilers, we compared results obtained from both (31)P-NMR and a more traditional HPLC method. The quantification of phytate in all samples was very consistent between the two methods, with linear regressions having slopes ranging from 0.94...
Tipo: Article
Palavras-chave: Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1268/1/1246.pdf

Plant tissues suitable for individual selection of Mg in tall fescue
Provedor de dados: 18
Autores: Sabreen, Shamima; Saiga, Suguru; Tsuiki, Mikinori; Mayland, Henry F.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2002
URL: http://eprints.nwisrl.ars.usda.gov/948/1/1084.pdf

Fertilizer source and crop rotation effects on beans grown on recently exposed subsoils
Provedor de dados: 18
Autores: Robbins, Charles W.; Freeborn, Larry L.
Tipo: Conference or Workshop Item
Palavras-chave: Bean / dry bean; Fertilizer; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1997
URL: http://eprints.nwisrl.ars.usda.gov/1082/1/932.pdf

Nutrient Availability to Corn From Dairy Manures and Fertilizer in a Calcareous Soil
Provedor de dados: 18
Autores: Leytem, A.B.; Dungan, R.S.
The expansion of the dairy industry in southern Idaho has lead to increased application of manures to meet crop nutrient demands which can alter the uptake pattern of both macro- and micro-nutrients.  A greenhouse study was conducted to determine the effects of dairy manure, composted dairy manure, and fertilizer (mono-ammonium phosphate, MAP) application on soil test phosphorus (P), microbial activity, and nutrient uptake by silage corn. Two Portneuf soils, having either a low or high soil test P concentration, were amended with the three treatments at four application rates (25, 50, 100, and 200 mg P kg-1) with four replications of each treatment in a randomized complete design. Treatments were incubated for two weeks, then planted with corn grown for...
Tipo: Article
Palavras-chave: Chemistry; Composted manure; Manure.
Ano: 2011
URL: http://eprints.nwisrl.ars.usda.gov/1438/1/1405.pdf

Phosphorus availability to barley from manures and fertilizers on a calcareous soil
Provedor de dados: 18
Autores: Leytem, A.B.; Westermann, D.T.
Tipo: Article
Palavras-chave: Small grain; Small grains; Chemistry; Fertilizer; Calcareous soil; Phosphorous; Mass Import - autoclassified (may be erroneous).
Ano: 2005
URL: http://eprints.nwisrl.ars.usda.gov/26/1/1174.pdf

Genetic variability for mineral element concentration of crested wheatgrass forage
Provedor de dados: 18
Autores: Vogel, K.P.; Mayland, H.F.; Reece, P.E.; Lamb, J. F. S.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/520/1/684.pdf

Temporal and vertical distribution of soluble carbohydrate, fiber, protein, and digestibility levels in orchardgrass swards
Provedor de dados: 18
Autores: Griggs, T.C.; Macadam, J.W.; Mayland, H.F.; Burns, J.C.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/50/1/1210.pdf

Phosphorus characterization in feces from broiler chicks fed low-phytate barley diets
Provedor de dados: 18
Autores: Leytem, A.B.; Thacker, P.A.; Turner, B.L.
Tipo: Article
Palavras-chave: Small grain; Small grains; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/53/1/1214.pdf

Higher Fatty Acid Composition of Immature Forages as Affected by N Fertilization
Provedor de dados: 18
Autores: Mayland, H.F.; Molloy, L.F.; Collie, T.W.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1976
URL: http://eprints.nwisrl.ars.usda.gov/306/1/356.pdf

Assessing nutrient cycling in the soil/plant animal system of semi-arid pasture lands
Provedor de dados: 18
Autores: Mayland, H.F.
Tipo: Book Section
Palavras-chave: Animal; Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1983
URL: http://eprints.nwisrl.ars.usda.gov/767/1/569.pdf

Mycorrhizal colonization and nutrient uptake of dry bean in manure and compost manure treated subsoil and untreated topsoil and subsoil
Provedor de dados: 18
Autores: Tarkalson, David D.; Jolley, Von D.; Robbins, Charles W.; Terry, Richard E.
Tipo: Article
Palavras-chave: Bean / dry bean; Composted manure; Chemistry; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1998
URL: http://eprints.nwisrl.ars.usda.gov/697/1/966.pdf

Composition of lipids of cereal forages as related to tetany in cattle
Provedor de dados: 18
Autores: Bohman, J.R.; Mayland, H.F.; Grunes, D.L.
Tipo: Article
Palavras-chave: Animal health; Chemistry; Small grain; Mass Import - autoclassified (may be erroneous).
Ano: 1985
URL: http://eprints.nwisrl.ars.usda.gov/485/1/620.pdf

Influence of forest age on forms of carbon in Douglas-fir soils in the Oregon Coast Range
Provedor de dados: 18
Autores: Entry, James A.; Emmingham, William H.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1998
URL: http://eprints.nwisrl.ars.usda.gov/711/1/985.pdf

High-yielding corn response to applied phosphorus, potassium, and sulfur in Nebraska
Provedor de dados: 18
Autores: Wortmann, C.S.; Dobermann, A.R.; Ferguson, R.B.; Hergert, G.W.; Shapiro, C.A.; Tarkalson, D.D.; Walters, D.T.
Tipo: Article
Palavras-chave: Potassium; Phosphorous; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1312/1/1289.pdf

Effects of freezing on aggregate stability of soils differing in texture, mineralogy, and organic matter content
Provedor de dados: 18
Autores: Lehrsch, G.A.; Sojka, R.E.; Carter, D.L.; Jolley, P.M.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1990
URL: http://eprints.nwisrl.ars.usda.gov/905/1/696.pdf

Measuring soil bulk density profiles with a single probe gamma density gauge
Provedor de dados: 18
Autores: Wright, J.L.; Allen, R.G.; Dickey, G.L.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Soil; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/865/1/812.pdf

Silicon in C-3 grasses: Effects on forage quality and sheep preference
Provedor de dados: 18
Autores: Shewmaker, Glenn E.; Mayland, H.F.; Rosenau, R.C.; Asay, K.H.
Tipo: Article
Palavras-chave: Feed preference; Chemistry; Animal preference; Forage quality; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/510/1/673.pdf

Reducing soil and nutrient losses from furrow irrigated fields with polymer applications
Provedor de dados: 18
Autores: Lentz, R.D.; Sojka, R.E.; Robbins, C.W.
Tipo: Book Section
Palavras-chave: Nutrients; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1998
URL: http://eprints.nwisrl.ars.usda.gov/808/1/969.pdf

Dairy manure/compost N release for sugarbeets and subsequent wheat
Provedor de dados: 18
Autores: Brown, B.; Johnson-Maynard, J.; Leytem, A.; Lentz, R.; Lehrsch, G.
There is frequently more manure generated than can be environmentally applied in a sound  manner within the limited land resources of the growing number of Idaho dairies and feedlot  operations. There is considerable incentive to export manure or compost from these operations  to nearby farmer fields. Manure composting is currently used to reduce the volume of material  hauled. But the slower release nature of organic N sources could be problematic for sugarbeets  if the timing of N release interferes with late season sugarbeet growth and sugar content. A  better understanding of the N release dynamics from manures and composts is needed to know  how best to use these resources without causing excessive available N at the end of the season,  the associated...
Tipo: Conference or Workshop Item
Palavras-chave: Small grain; Sugarbeet; Small grains; Sugarbeet; Composted manure; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2006
URL: http://eprints.nwisrl.ars.usda.gov/960/1/1187.pdf

Anatomy of a field trial: Wood-based biochar and compost influences a Pacific Northwest soil
Provedor de dados: 18
Autores: Ippolito, J.A.; Grob, J; Donnelly, A.
Biochar land application research in elevated rainfall areas (980 millimeters of annual rainfall) of the U.S. Pacific Northwest is lacking.  A proof-of-concept field study examined the effects of spruce-pine-fir wood chip biochar (slow pyrolysis; 450-500 degrees Celsius; 35 megagrams per hectare), dairy manure compost (105 megagrams per hectare), compost + biochar (35 and 105 megagrams per hectare, respectively), and a control (no biochar or compost) on glacially altered soil (sandy or loamy skeletal, isotonic, mesic humic or aquic Dystroxerepts) chemical properties and growth characteristics of vetch and sweet corn over a growing season.  In-season liming (5.4 megagrams per hectare) occurred to raise the soil pH for adequate crop growth.  Biochar, alone...
Tipo: Article
Palavras-chave: Chemistry; Manure; Research methodology; Fertility.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1595/1/1553.pdf

Freezing effects on aggregate stability affected by texture, mineralogy, and organic matter
Provedor de dados: 18
Autores: Lehrsch, G.A.; Sojka, R.E.; Carter, D.L.; Jolley, P.M.
Tipo: Article
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1991
URL: http://eprints.nwisrl.ars.usda.gov/564/1/755.pdf

High yield corn production can result in high nitrogen use efficiency
Provedor de dados: 18
Autores: Wortmann, C.C.; Shapiro, C.A.; Dobermann, Achim; Ferguson, Richard; Hergert, G; Walters, Daniel; Tarkalson, D.D.
Alarm is expressed about the environmental impact of the increasing amount of reactive N in the atmosphere and in terrestrial and marine ecosystems around the globe. Much of this increase is attributed to production and use of N fertilizer. Use of fertilizer N is essential to meet growing global demand for agricultural commodities. Management is key to increasing productivity while also increasing N use efficiency and reducing N losses. A team of University of Nebraska-Lincoln scientists, with partial funding from the Nebraska State Legislature, addressed this challenge. They conducted 32 irrigated trials across diverse production conditions of Nebraska from 2002 to 2004 to evaluate corn response to rates of split-applied N. The results were reported in...
Tipo: Article
Palavras-chave: Air Emissions; Chemistry; Fertilizer; Nitrogen; Soil.
Ano: 2011
URL: http://eprints.nwisrl.ars.usda.gov/1579/1/1535.pdf

Parent-progeny relationships and genotype X environment effects for factors associated with grass tetany and forage quality in Russian Wildrye
Provedor de dados: 18
Autores: Asay, Kay H.; Mayland, Henry F.; Jefferson, Paul G.; Berdahl, John D.; Karn, James F.; Waldron, Blair L.
Tipo: Article
Palavras-chave: Chemistry; Forage quality; Mass Import - autoclassified (may be erroneous).
Ano: 2001
URL: http://eprints.nwisrl.ars.usda.gov/128/1/1051.pdf

What aspect of dietary modification in broilers controls litter water-soluble phosphorus: Dietary phosphorus, phytase, or calcium?
Provedor de dados: 18
Autores: Leytem, A.B.; Plumstead, P.W.; Maguire, R.O.; Kwanyuen, P.; Brake, J.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/45/1/1200.pdf

Water and Salt Movement in Unsaturated Frozen Soil: Principles and Field Observations
Provedor de dados: 18
Autores: Cary, J.W.; Papendick, R.I.; Campbell, G.S.
Tipo: Article
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1979
URL: http://eprints.nwisrl.ars.usda.gov/343/1/412.pdf

Evapotranspiration and Soil Moisture-Fertilizer Interrelations with Irrigated Grain Sorghum in the Southern High Plains
Provedor de dados: 18
Autores: Jensen, M.E.; Sletten, W.H.
In 1956 and 1957 grain sorghum represented  37 percent of the harvested crop acreage in Texas. The largest concentrated area of sorghum  is in the High Plains where the proportion of  sorghum irrigated increased greatly during the  drought years of the 1950's. In 1959 the monetary  value of irrigated grain sorghum was estimated  to be about $100 million.  As reported by the U.S. Census of Agriculture  the acreages of irrigated grain sorghum harvested  in the 42-county High Plains area in 1950, 1954,  and 1959 were 387,000, 1 1 006,000, and 1,224,000  acres, respectively. The irrigated grain sorghum  acreage in the eight counties—Castro, Deaf  Smith, Floyd, Hale, Lamb, Lubbock, Farmer,  and Swisher—represented over 80 percent of the  total in the High...
Tipo: Technical Bulletin
Palavras-chave: Sorghum; Soil water (soil moisture); Fertilizer; Chemistry; Evapotranspiration; Mass Import - autoclassified (may be erroneous).
Ano: 1965
URL: http://eprints.nwisrl.ars.usda.gov/1136/1/25.pdf

Measurement of atmospheric ammonia, methane, and nitrous oxide at a concentrated dairy production facility in Southern Idaho using open-path FTIR spectrometry
Provedor de dados: 18
Autores: Bjorneberg, D.L.; Leytem, A.B.; Westermann, D.T.; Griffiths, P.R.; Shao, L.; Pollard, M.J.
Tipo: Article
Palavras-chave: Manure; Animal; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1346/1/1323.pdf

Polyacrylamide + aluminum sulfate and polyacrylamide + calcium oxide remove coliform bacteria and nutrients from swine wastewater
Provedor de dados: 18
Autores: Entry, James A.; Phillips, Ian; Stratton, Helen; Sojka, R.E.
Tipo: Article
Palavras-chave: Chemistry; Water-soluble PAM (WSPAM); Mass Import - autoclassified (may be erroneous).
Ano: 2003
URL: http://eprints.nwisrl.ars.usda.gov/151/1/1092.pdf

Seasonal Changes in Trans-aconitate and Mineral Composition of Crested Wheatgrass in Relation to Grass Tetany
Provedor de dados: 18
Autores: Stuart, D.M.; Mayland, H.F.; Grunes, D.L.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1973
URL: http://eprints.nwisrl.ars.usda.gov/233/1/246.pdf

Some Inter-relationships Between Decomposition of Various Plant Residues and Loss of Soil Organic Matter as Measured by Carbon-14 Labelling
Provedor de dados: 18
Autores: Smith, J.H.
Tipo: Book Section
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1966
URL: http://eprints.nwisrl.ars.usda.gov/724/1/58.pdf

Shade-induced Grass-Tetany- Prone Chemical Changes in Agropyron desertorum and cinereus
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1974
URL: http://eprints.nwisrl.ars.usda.gov/253/1/278.pdf

Soil-Climate-Plant Relationships in the Etiology of Grass Tetany (Chapter 6)
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.
Tipo: Book Section
Palavras-chave: Chemistry; Selenium; Mass Import - autoclassified (may be erroneous).
Ano: 1979
URL: http://eprints.nwisrl.ars.usda.gov/759/1/427.pdf

Description of Equilibrium Chemistry During Soil-Water Transport
Provedor de dados: 18
Autores: Robbins, C.W.; Wagenet, R.J.; Jurinak, J.J.
Please contact the NWISRL if you have a copy of this publication.
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1980

Genetic variation for selenium content in tall fescue
Provedor de dados: 18
Autores: McQuinn, S.D.; Sleper, D.A.; Mayland, H.F.; Karuse, G.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1991
URL: http://eprints.nwisrl.ars.usda.gov/551/1/737.pdf

Copper Sequestration Using Local Waste Products
Provedor de dados: 18
Autores: Ippolito, J.A.
Dairies utilize copper sulfate   (CuSO4) foot baths to control hoof   infections. Typical solutions are 5 or   10% CuSO4 (pH ~6), equal to 12,500   or 25,000 ppm Cu, respectively.   When spent, hoof bath solutions are   usually disposed of in waste lagoons   and subsequently utilized for irrigation. In the Magic Valley, this practice   appears to be causing soil Cu concentrations to increase. The goal of   our research was to use local waste   products to sequester Cu from a   simulated hoof bath solution and to   use waste products to adsorb excessive Cu from Cu-affected soils.
Tipo: Technical Bulletin
Palavras-chave: Animal; Chemistry.
Ano: 2010
URL: http://eprints.nwisrl.ars.usda.gov/1365/1/1342.pdf

Phosphorus composition of manure from swine fed low-phytate grains: Evidence for hydrolysis in the animal
Provedor de dados: 18
Autores: Leytem, April B.; Turner, Benjamin L.; Thacker, P.A.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2004
URL: http://eprints.nwisrl.ars.usda.gov/3/1/1138.pdf

Selenium Content of Forage and Hay Crops in the Pacific Northwest
Provedor de dados: 18
Autores: Carter, D.L.; Brown, M.J.; Allaway, W.H.; Cary, E.E.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1968
URL: http://eprints.nwisrl.ars.usda.gov/4/1/113.pdf

Effectiveness of recovered magnesium phosphates as fertilizers in neutral and slightly alkaline soils
Provedor de dados: 18
Autores: Massey, M.S.; Davis, J.G.; Ippolito, J.A.; Sheffield, R.E.
Tipo: Article
Palavras-chave: Fertility; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1309/1/1285.pdf

Phosphorus compounds in sequential extracts of animal manures: Chemical speciation and a novel fractionation procedure
Provedor de dados: 18
Autores: Turner, Benjamin L.; Leytem, April B.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2004
URL: http://eprints.nwisrl.ars.usda.gov/5/1/1142.pdf

Aluminum-based water treatment residual use in a constructed wetland for capturing urban runoff phosphorus: Column study
Provedor de dados: 18
Autores: Ippolito, J.A.
Aluminum-based water treatment residuals (Al-WTR) have a strong affinity to sorb phosphorus.  In a proof-of-concept greenhouse column study, Al-WTR was surface-applied at 0, 62, 124, and 248 Mg/ha to 15 cm of soil on top of 46 cm of sand; Al-WTR rates were estimated to capture 0, 10, 20, and 40 years of phosphorus from an urban watershed entering an engineered wetland in Boise, Idaho, USA.  Creeping red fescue (Festuca rubra) was established in all columns; one set of columns received no Al-WTR or plants.  After plant establishment, once per week over a 12-week period, ~1.0 pore volumes of ~0.20 mg phosphorus/L was added to each column.  Infiltration rates were measured, leachate was collected and analyzed for soluble phosphorus, and fescue yield,...
Tipo: Article
Palavras-chave: Chemistry; Water management; Water quality.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1605/1/1563.pdf

Winter and growing season nitrogen mineralization from fall-applied composted or stockpiled solid dairy manure
Provedor de dados: 18
Autores: Lehrsch, G.A.; Brown, B.; Lentz, R.D.; Johnson-Maynard, J.L.; Leytem, A.B.
Adequate characterization of nitrogen (N) mineralization with time from manure and other organic sources is needed to maximize manure N use efficiency, decrease producer costs, and protect groundwater quality.  The objective of our two-year field study at Parma, ID, was to quantify in situ N mineralization with time as affected by a one-time fall application of solid dairy manure, either composted or stockpiled.  The experiment included five treatments: a non-N fertilized control, two first-year rates of stockpiled solid dairy manure (21.9 and 43.8 Mg/ha, dry wt.) and two rates (53.1 and 106.1 Mg/ha, dry wt.) of composted dairy manure (hereafter termed compost).  Net N mineralization (mineralization less immobilization) was determined to a depth of 0.3 m...
Tipo: Article
Palavras-chave: Chemistry; Composted manure; Manure.
Ano: 2016
URL: http://eprints.nwisrl.ars.usda.gov/1623/1/1580.pdf

Effects of freezing on aggregate stability of soils differing in texture, mineralogy, and organic matter content
Provedor de dados: 18
Autores: Lehrsch, G.A.; Sojka, R.E.; Carter, D.L.; Jolley, P.M.
Please contact the NWISRL if you have a copy of this publication.
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 1990

Polyacrylamide as a substrate for microbial amidase in culture and soil
Provedor de dados: 18
Autores: Kay-Shoemake, Jeanine L.; Watwood, Mary E.; Sojka, Robert E.; Lentz, Rodrick D.
Tipo: Article
Palavras-chave: Water-soluble PAM (WSPAM); Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1998
URL: http://eprints.nwisrl.ars.usda.gov/709/1/982.pdf

Use of an experimental high-magnesium tall fescue to reduce grass tetany in cattle
Provedor de dados: 18
Autores: Crawford Jr, R.J.; Massie, M.D.; Sleper, D.A.; Mayland, H.F.
Tipo: Article
Palavras-chave: Animal health; Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1998
URL: http://eprints.nwisrl.ars.usda.gov/702/1/971.pdf

Using plant breeding and genetics to overcome the incidence of grass tetany
Provedor de dados: 18
Autores: Sleper, D.A.; Vogel, K.P.; Asay, K.H.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/526/1/692.pdf

Nutrient excretion, phosphorus characterization, and phosphorus solubility in excreta from broiler checks fed diets containing graded levels of wheat distillers grains with solubles
Provedor de dados: 18
Autores: Leytem, A.B.; Kwanyuen, P.; Thacker, P.A.
Increased interest in ethanol production  in North America has led to increased production of  distillers dried grains with solubles (DDGS), the majority  of which are fed to livestock. To determine the  impact of including wheat DDGS in broiler diets on  nutrient excretion and P characterization and solubility,  125 one-day-old male broiler chicks were fed wheat and  soybean meal-based diets containing 0, 5, 10, 15,  or 20% wheat DDGS. There were 5 replicate pens per  treatment, with 5 birds per pen arranged in a randomized  block design. Apparent retention of both N and  P were determined by using the indicator method.  Nutrients excreted per kilogram of DM intake were  also calculated. Characterization of excreta P was determined  by 31P-solution...
Tipo: Article
Palavras-chave: Animal; Phosphorous; Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1326/1/1303.pdf

Salt and Water Movement in Unsaturated Frozen Soil
Provedor de dados: 18
Autores: Cary, J.W.; Mayland, H.F.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1972
URL: http://eprints.nwisrl.ars.usda.gov/229/1/239.pdf

Macroscopic and microscopic variation in recovered magnesium phosphate materials: Implications for phosphorus removal processes and product re-use
Provedor de dados: 18
Autores: Massey, M.S.; Ippolito, J.A.; Davis, J.G.; Sheffield, R.E.
Phosphorus (P) recovery and re-use will become increasingly important for water quality protection and  sustainable nutrient cycling as environmental regulations become stricter and global P reserves decline.  The objective of this study was to examine and characterize several magnesium phosphates recovered  from actual wastewater under field conditions. Three types of particles were examined including crystalline  magnesium ammonium phosphate hexahydrate (struvite) recovered from dairy wastewater, crystalline  magnesium ammonium phosphate hydrate (dittmarite) recovered from a food processing facility,  and a heterogeneous product also recovered from dairy wastewater. The particles were analyzed using  ‘‘wet” chemical techniques, powder X-ray diffraction...
Tipo: Article
Palavras-chave: Manure; Animal; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1338/1/1315.pdf

Genetic variability of Mg, Ca, and K in crested wheatgrass
Provedor de dados: 18
Autores: Mayland, H.F.; Asay, K.H.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1989
URL: http://eprints.nwisrl.ars.usda.gov/511/1/674.pdf

Influence of irrigated agriculture on soil microbial diversity
Provedor de dados: 18
Autores: Entry, J.A.; Mills, D.K.; Mathee, K.; Jayachandran, K.; Sojka, R.E.; Narasimhan, Giri.
Tipo: Article
Palavras-chave: Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1291/1/1268.pdf

Clinoptilolite zeolite influence on inorganic nitrogen in silt loam and sandy agricultural soils
Provedor de dados: 18
Autores: Tarkalson, D.D.; Ippolito, J.A.
Development of best management practices can help improve inorganic nitrogen (N)  availability to plants and reduce nitrate-nitrogen (NO3-N) leaching in soils. This study was  conducted to determined the influence of the zeolite mineral Clinoptilolite (CL) additions on  NO3-N and ammonium-nitrogen (NH4-N) in the soil/leachate system of two common Pacific  Northwest soils (Portneuf silt loam and Wolverine sand).
Tipo: Article
Palavras-chave: Soil; Chemistry.
Ano: 2009
URL: http://eprints.nwisrl.ars.usda.gov/1336/1/1313.pdf

Controlling Grass Tetany
Provedor de dados: 18
Autores: Grunes, D.L.; Mayland, H.F.
Tipo: Technical Bulletin
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1984
URL: http://eprints.nwisrl.ars.usda.gov/1125/1/528.pdf

Management of irrigated agriculture to increase organic carbon storage in soils
Provedor de dados: 18
Autores: Entry, J.A.; Sojka, R.E.; Shewmaker, G.E.
Increasing the amount of C in soils may be one method to reduce the concentration of  C02 in the atmosphere. We measured organic C stored in southern Idaho soils having long  term cropping histories that supported native sagebrush vegetation (N SB), irrigated moldboard  plowed crops (IMP), irrigated conservation -chisel- tilled crops (ICT) and irrigated pasture  systems (1?). The C02 emitted as a result of fertilizer production, farm operations and CO;  lost via dissolved carbonate in irrigation water, over a 30 year period, was included. Net  organic C in ecosystems decreased in the order IP&gt;ICT&gt;NSB&gt;IMP. In this study, if NSB were  converted to IMP, 0.15 g C m“2 would be emitted to the atmosphere, but if converted to IP  , 3.56 g C m'2 could be...
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/833/7/1232.pdf

Forage quality, mineral constituents, and performance of beef yearlings grazing two crested wheatgrasses
Provedor de dados: 18
Autores: Vogel, K.P.; Cabrielsen, B.C.; Ward, J.K.; Anderson, B.E.; Mayland, H.F.; Masters, R.A.
Tipo: Article
Palavras-chave: Chemistry; Forage quality; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/603/1/815.pdf

Transport of steroid hormones in the vadose zone after land application of beef cattle manure
Provedor de dados: 18
Autores: Van Donk, S.J.; Bigas, S; Kranz, W.L.; Snow, D.D.; Bartlelt-Hunt, S.L.; Mader, T.L.; Shapiro, C.A.; Shelton, D.P.; Tarkalson, D.D.; Zhang, T.C.; Ensley, S.M.
A variety of naturally occurring steroid hormones are regularly excreted by livestock, while additional steroid hormones have been used as growth promoters by the livestock industry. Depending on manure age and storage conditions, both groups of compounds are likely to be present during application to crops. Recent research suggests that some estrogens, androgens and progestagens in surface waters may originate from runoff after land application of livestock manure. Groundwater may also be impacted by livestock manure when used as a nutrient source to crops and may be indicated by excess nitrate in water. Few studies have been conducted to investigate the potential of steroid hormones contamination of groundwater. The objective of this study was to monitor...
Tipo: Article
Palavras-chave: Feed preference; Chemistry; Fertility.
Ano: 2013
URL: http://eprints.nwisrl.ars.usda.gov/1591/1/1548.pdf

Experimental high magnesium tall fescue
Provedor de dados: 18
Autores: Sleper, D.A.; Mayland, H.F.; Crawford, R.; Joost, R.; Alabaugh, B.J.; Massie, M.
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1994
URL: http://eprints.nwisrl.ars.usda.gov/788/1/876.pdf

Soil organic matter biochemistry and potential susceptibility to climatic change across the forest-tundra ecotone in the Fennoscandian mountains
Provedor de dados: 18
Autores: Sjögersten, Sofie; Turner, Benjamin L.; Mahieu, Nathalie; Condron, Leo M.; Wookey, Philip A.
Tipo: Article
Palavras-chave: Chemistry; Soil; Mass Import - autoclassified (may be erroneous).
Ano: 2003
URL: http://eprints.nwisrl.ars.usda.gov/167/1/1109.pdf

Emissions of Ammonia, Methane, Carbon Dioxide and Nitrous Oxide From Dairy Cattle Housing and Manure Management Systems
Provedor de dados: 18
Autores: Leytem, A.B.; Dungan, R.S.; Bjorneberg, D.L.; Koehn, A.C.
Concentrated animal feeding operations emit trace gases such as ammonia (NH3), methane (CH4), carbon dioxide (CO2), and nitrous oxide (N2O) to the atmosphere. The implementation of air quality regulations in livestock-producing states increases the need for accurate on-farm determination of emission rates. The objective of this study was to determine the emission rates of NH3, CH4, CO2, and N2O from three source areas (open-lots, lagoon, compost) on a commercial dairy located in southern Idaho. Average emissions per cow per day from the open-lots were 0.12 kg NH3, 0.49 kg CH4, 26.9 kg CO2, and 0.01 kg N2O. Average emissions from the lagoon (g per m square per day) were 1.5 g NH3, 132 g CH4, 391 g CO2, and 0.36 g N2O. Average emissions from the compost...
Tipo: Article
Palavras-chave: Manure; Animal; Chemistry.
Ano: 2011
URL: http://eprints.nwisrl.ars.usda.gov/1392/3/1365.pdf

Changes in soil test phosphorus from broiler litter additions
Provedor de dados: 18
Autores: Leytem, A.B.; Sims, J.T.
Tipo: Article
Palavras-chave: Chemistry; Phosphorous; Mass Import - autoclassified (may be erroneous).
Ano: 2007
URL: http://eprints.nwisrl.ars.usda.gov/52/1/1213.pdf

Nitrogen Efects on Crested Wheatgrass as Related to Forage Quality Indices of Grass Tetany
Provedor de dados: 18
Autores: Mayland, H.F.; Grunes, D.L.; Waggoner, H.; Florence, A.; Hewes, D.A.; Joo, P.K.
Tipo: Article
Palavras-chave: Chemistry; Forage quality; Mass Import - autoclassified (may be erroneous).
Ano: 1975
URL: http://eprints.nwisrl.ars.usda.gov/285/1/328.pdf

Management of irrigated agriculture to increase organic carbon storage in soils
Provedor de dados: 18
Autores: Entry, James A.; Sojka, R.E.; Shewmaker, Glenn E.
Tipo: Article
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 2002
URL: http://eprints.nwisrl.ars.usda.gov/144/1/1085.pdf

Sugarbeet yield and quality when substituting compost or manure for conventional nitrogen fertilizer
Provedor de dados: 18
Autores: Lehrsch, G.A.; Brown, B.; Lentz, R.D.; Johnson-Maynard, J.L.; Leytem, A.B.
To profitably produce sugarbeet (Beta vulgaris L.) by maximizing recoverable sucrose, producers must effectively manage added nitrogen (N), whether it be from inorganic sources such as urea or from often readily available and sometimes less expensive organic sources such as manure or composted manure. Our multi-site study’s objective was to determine if equivalent sugarbeet root and sucrose yields could be achieved when substituting composted dairy cattle manure or stockpiled manure for conventional N (urea) fertilizer. Treatments at Site 1 (Parma, ID), for 2 y included a control (no N applied), urea (202 kg N/ha), compost (1089 and 2175 kg total N/ha), and manure (350 and 701 kg total N/ha). Treatments at Site 2 (Kimberly, ID), were a control, urea (82 kg...
Tipo: Article
Palavras-chave: Sugarbeet; Manure; Chemistry; Nitrogen; Soil.
Ano: 2015
URL: http://eprints.nwisrl.ars.usda.gov/1560/1/1516.pdf

Solute transport and reactions in salt-affected soils
Provedor de dados: 18
Autores: Robbins, C.W.
Tipo: Book Section
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1991
URL: http://eprints.nwisrl.ars.usda.gov/736/1/747.pdf

Coefficients for estimating SAR from soil pH and EC data and calculating pH from SAR and EC values in salinity models
Provedor de dados: 18
Autores: Robbins, Charles W.
Tipo: Article
Palavras-chave: Chemistry; Research methodology; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/593/1/792.pdf

Developing a tall fescue for reduced grass tetany risk
Provedor de dados: 18
Autores: Mayland, H.F.; Sleper, D.A.
Tipo: Conference or Workshop Item
Palavras-chave: Chemistry; Mass Import - autoclassified (may be erroneous).
Ano: 1993
URL: http://eprints.nwisrl.ars.usda.gov/1067/1/834.pdf

Phytate utilization and phosphorus excretion by broiler chickens fed diets containing cereal grains varying in phytate and phytase content
Provedor de dados: 18
Autores: Leytem, A.B.; Willing, B.P.; Thacker, P.A.
Eighty, 12-day-old, male broiler chicks, were fed one of four diets to determine the effects of  feeding grains varying in phytate phosphorus (P) and intrinsic phytase activity on ileal and excreta  P digestibility and composition. The diets contained approximately 970.7 g grain kg?1 (maize, high  fat–low lignin oat, normal barley or low-phytate barley) with the cereal supplying the sole source of  dietary P. The diets were fed for a 7-day acclimation period followed by a 2 day excreta collection  while ileal digesta was collected at slaughter on day 21. The coefficients of ileal apparent digestibility  (CIAD) for P and phytate P ranged from 0.79 (normal barley) to 0.86 (maize and low-phytate barley)  and 0.76 (low-phytate barley) to 0.89 (maize),...
Tipo: Article
Palavras-chave: Soil; Animal; Chemistry.
Ano: 2008
URL: http://eprints.nwisrl.ars.usda.gov/1323/1/1300.pdf

Confronting a morphological nightmare: revision of the Neotropical genus Guatteria (Annonaceae)
Provedor de dados: 16
Autores: Maas, P.J.M.; Westra, L.Y.T.; Guerrero, S. Arias; Lobão, A.Q.; Scharf, U.; Zamora, N.A.; Erkens, R.H.J.
A taxonomic revision of the genus Guatteria, including the former genera Guatteriella, Guatteriopsis and Heteropetalum is given. Within the genus Guatteria 177 species are recognized, 25 of which are new. Included are chapters on the history of the taxonomy of the genus, morphology, wood anatomy, karyology, palynology, chemistry, flower biology and pollination, dispersal, distribution and ecology, phylogeny and molecular studies, conservation, and uses. A synoptical key to all species is included, as well as two dichotomous keys, one for the species of Central America and Mexico, and one for the species of NE, E and SE Brazil. The species treatments include descriptions, full synonymy, geographical and ecological notes, vernacular names and taxonomic...
Tipo: Article / Letter to the editor
Palavras-chave: Annonaceae; Chemistry; Descriptions; Flower biology and pollination; Guatteria; Guatteriella; Guatteriopsis; Heteropetalum; History; Molecular studies; Morphology; Neotropics; Palynology; Phylogeny; Taxonomy; Vernacular names.
Ano: 2015
URL: http://www.repository.naturalis.nl/record/588490

Life fingerprints of nuclear reactions in the body of animals
Provedor de dados: 17
Autores: Jun Zeng; Ji-hui Han; Tao Sun; Ji-hui Su; Qi-yin Sun; Quan-shi Zhang; Wen-hui Xie; Ci-yi Liu; Xiao-jia Cai.
Nuclear reactions are a very important natural phenomenon in the universe. On the earth, cosmic rays constantly cause nuclear reactions. High energy beams created by medical devices also induce nuclear reactions in the human body. The biological role of these nuclear reactions is unknown. Here we show that the in vivo biological systems are exquisite and sophisticated by nature in influence on nuclear reactions and in resistance to radical damage in the body of live animals. In this study, photonuclear reactions in the body of live or dead animals were induced with 50-MeV irradiation. Tissue nuclear reactions were detected by positron emission tomography (PET) imaging of the induced beta+ activity. We found the unique tissue...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4897/version/1

A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Enthalpies of formation (&amp;#x394;~f~H~(g)~) at 298.15 K and 0 K were calculated for various potential high energy materials (HEMs) using the high-level Gaussian-4 (G4) and W1BD methods with the atomization approach. Where prior high level estimates are available in the literature, the G4 and W1BD &amp;#x394;~f~H~(g)~ are in good agreement. The results presented herein represent the highest level calculations performed to date on this suite of HEMs. These G4/W1BD enthalpies of formation should provide utility among the research community as a benchmark set of values against which to assess future experimental and/or theoretical data.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6461/version/1

Polymorphic (NH): As Polyimidogen and Ammonium Azide Structure-types
Provedor de dados: 17
Autores: Michael J. Bucknum.
This paper reports a productive discussion of bonding principles in the non-metallic 2nd row hydrides. It suggests the inversion of a bonding character, potentially from hydrides of B &amp;#x26; C, which may display unsaturation and electronic deficiency accompanied by electronic delocalization in 1D or 2D or 3D. Contrasted with the opposite possibility, within the finite number of hydrides of N, O and F, that display apparently extensive H-bonding and subsequently proton delocalization in 1D and 2D (in HF &amp;#x26; ice polymorphs, respectively), and now potentially in 3D in a corresponding hydride of N called Rice&amp;#x27;s blue material, or perhaps polyimidogen. Where polyimidogen is a crystalline NH lattice that is a polymorph of the ammonium azide...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2541/version/1

Aqueous phase hydration and hydrate acidity of perfluoroalkyl and n:2 fluorotelomer aldehydes
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Perfluoroalkyl aldehydes (PFAlds) and n:2 fluorotelomer aldehydes (FTAlds) are degradation products of precursor compounds that include fluorotelomer alcohols, iodides, acrylates, phosphate esters, and other derivatives, as well as hydrofluorocarbons and hydrochlorofluorocarbons. The SPARC software program and comparative density functional theory (DFT) calculations were used to investigate the aqueous phase hydration equilibrium constants (K~hyd~) of PFAlds and FTAlds. DFT studies suggest that all PFAlds will be dominantly present as the hydrated form in aqueous solution. While SPARC correctly estimates the K~hyd~ for the C~1~ PFAld, it appears to incorrectly predict a large decline in K~hyd~ (particularly between C~1~ and C~2~) with increasing...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4520/version/1

Chemical Topology of Crystalline Matter
Provedor de dados: 17
Autores: Michael J. Bucknum.
This work is intended as a review and extension of the seminal work in chemical topology developed by the crystallographer A.F. Wells in the 20th century.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1587/version/1

Novel Techniques for Microspectroscopy and Chemical Imaging Analysis of Soybean Seeds and Embryos
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng  You; Doina M. Costescu.
Novel methodologies are currently being evaluated for the Chemical Analysis of soybean seeds as well as developing mature soybean embryos by FT-IR/NIR Microspectroscopy. This is the first report of FT-NIR Chemical Images obtained with 1 micron resolution. NIR spectra of Proteins, Oil and DNA fibers are obtained for regions as small as 1&amp;#x3bc;^2^.
Tipo: Poster
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6591/version/2

Analysis of plant metabolites &amp;#x2013; the baseline-threshold principle
Provedor de dados: 17
Autores: Katja  Neubauer; Jenny Bandomir; Anett  Grunenberg; Andreas  M&amp;#xfc;ller; Udo  Kragl; Kerstin  Schmidt.
With the environmental risk assessment (ERA) for genetically modified plants (GMP) the identification of equivalence or differences in the composition of ingredients of GMPs and non-GMPs has to be investigated. The strategy is based upon the idea that traditionally cultivated crops have been used safely for many years, thus every divergence within the compounds of a GMP in contrast to its non-GMP counterpart could refer to a risk and has to be further analysed.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The BioOK company offers the opportunity to analyse very different aspects from the ERA of GMPs in one hand. Beside toxicological analysis and the determination of environmental effects via soil analysis, we can look into several plant metabolites to identify...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Plant Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4439/version/2

Pendent Drops at Elevated P &amp;#x26; T
Provedor de dados: 17
Autores: Apostolos Georgiadis; Geoffrey Maitland; Martin Trusler; Sergei Kazarian; Alexander Bismarck.
Within the scope of producing clean fossil fuels by simultaneously tackling greenhouse gas emissions, the interfacial tension of partially miscible phases containing CO~2~ is being investigated with the pendant drop method. Emphasis is given to measurements at elevated pressures and temperatures, analogous to reservoir conditions. A high pressure apparatus consisting of a view cell and high pressure capillary fittings is used for creating pendent drops at the desired conditions. A computer aided Drop Shape Analysis system is used for capturing images of such drops, which are then analysed for the interfacial tension calculation of the two phases with the KRUSS DSA software. The results acquired from the initial measurements conducted for the H~2~O/CO~2~...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2636/version/1

NIR Spectroscopy and Microspectroscopy Analysis of Intact Soybean Seeds for Food Applications through Composition Improvements. Version 2.0
Provedor de dados: 17
Autores: Tiefeng You; I. C. Baianu.
The soybean-derived products are among the most important agricultural products in the USA and the world. Conventional analytical methods for soybean composition analysis are both time consuming and costly. Faster and less expensive methods are required for most practical applications. To improve the accuracy, reliability and sensitivity of NIR, major advancements in instrumentation, as well as, data analysis / calibration methodology are required. Novel NIR instruments, such as DA-NIR and FT-NIR spectrometers developed in recent years have the potential for improving significantly the quantification of soybean composition at a reasonable cost. We present representative calibrations and data for intact soybean composition analysis obtained at the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6253/version/1

New fungal sources for &amp;#x3b1;-L-Rhamnosidase: an important enzyme used in the synthesis of drugs and drug precursors
Provedor de dados: 17
Autores: Vinita  Yadav; Kapil Deo Singh Yadav.
Two fungal strains were isolated and tentatively identified as Penicillium VY and Aspergillus VY. All the isolated species show the maximum production on third day in a liquid culture media. The pH optimum was found to be 10.0 for Penicillium VY and 11.0 for Aspergillus VY. The temperature optima were 50&amp;#xba;C in both the cases. The enzyme produced by Penicillium VY was found to be stable in the pH range 3.0-7.0 and 3.0&amp;#x2013;6.0 in case of Aspergillus VY. The enzyme does not loose activity up to 40&amp;#xba; C in case of Penicillium VY and 40&amp;#xba;C in case of Aspergillus VY if exposed for 1 h.&amp;#xd;&amp;#xa;
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Microbiology.
Ano: 2008
URL: http://precedings.nature.com/documents/2560/version/1

Lattice Parameters of Calcite in the PT-Plane to 7.62 Kb and 800 K
Provedor de dados: 17
Autores: Michael J. Bucknum.
Lattice parameters (a &amp;#x26; c) of powdered, polycrystalline calcite in the trigonal-hexagonal system have been determined as a function of pressure and temperature using a hydrothermal diamond anvil cell (DAC), that has been separately described, and a synchrotron x-ray source. Diffraction data was collected using white synchrotron radiation in an energy dispersive technique (EDXRD). Temperature in the resistance heated hydrothermal DAC was measured by thermocouples to a maximum temperature of 800 K, and pressure was measured by the equation of state (EOS) of water, in which powdered calcite was immersed, to a maximum pressure of 7.62 Kb. The resulting study is an attempt to explore the potential of calcite as a double (P &amp;#x26; T) internal x-ray...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1514/version/1

Worm-like carbon shell chains produced from wood
Provedor de dados: 17
Autores: Kyoko Suzuki; Hidetoshi Kita; Yukie Saito; Tsutomu Suzuki; Kazuhisa Sato; Toyohiko Konno.
Large-scale utilization of wood which command absolute majority in biomass for functional carbon precursors contributes to reduce greenhouse effect. Wood char generally has a limit on material usage because of its non-graphitic structure^1^, so we developed a new functional wood char by iron-, or nickel-catalyzed carbonization, which has a graphite-like structure with mesopores good for electroconductivity and liquid phase adsorption capacity for macro molecules^2-5^. However the fine structure of the wood char is still not clear. Here we report more than 70 wt % of iron-catalyzed wood char is filled with chained carbon shells formed by 3~20 defective stacking layers of carbon hexagonal planes, which look like nanometer-sized worms swarm. We name them...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6519/version/1

Aptamer-based multiplexed proteomic technology for biomarker discovery
Provedor de dados: 17
Autores: Larry Gold; Deborah Ayers; Jennifer Bertino; Christopher Bock; Ashley Bock; Edward N. Brody; Jeff Carter; Virginia Cunningham; Andrew Dalby; Bruce E. Eaton; Tim Fitzwater; Dylan Flather; Ashley Forbes; Trudi Foreman; Cate Fowler; Bharat Gawande; Meredith Goss; Magda Gunn; Shashi Gupta; Dennis Halladay; Jim Heil; Joe Heilig; Brian Hicke; Gregory Husar; Nebojsa Janjic; Thale Jarvis; Susan Jennings; Evaldas Katilius; Tracy R. Keeney; Nancy Kim; Terese Kaske; Tad Koch; Stephan Kraemer; Luke Kroiss; Ngan Le; Daniel Levine; Wes Lindsey; Bridget Lollo; Wes Mayfield; Mike Mehan; Robert Mehler; Michele Nelson; Sally K. Nelson; Dan Nieuwlandt; Malti Nikrad; Urs Ochsner; Rachel M. Ostroff; Matt Otis; Thomas Parker; Steve  Pietrasiewicz; Dan Resnicow; John Rohloff; Glenn Sanders; Sarah Sattin; Dan Schneider; Britta Singer; Martin Stanton; Alana Sterkel; Alex Stewart; Suzanne Stratford; Jonathan D. Vaught; Mike Vrkljan; Jeffrey J. Walker; Mike Watrobka; Sheela Waugh; Allison Weiss; Sheri Wilcox; Alexey Wolfson; Steve Wolk; Chi Zhang; Dom Zichi.
Interrogation of the human proteome in a highly multiplexed and efficient manner remains a coveted and challenging goal in biology.  We present a new aptamer-based proteomic technology for biomarker discovery capable of simultaneously measuring thousands of proteins from small sample volumes (15 [mu]L of serum or plasma).  Our current assay allows us to measure ~800 proteins with very low limits of detection (1 pM average), 7 logs of overall dynamic range, and 5% average coefficient of variation.  This technology is enabled by a new generation of aptamers that contain chemically modified nucleotides, which greatly expand the physicochemical diversity of the large randomized nucleic acid libraries from which the aptamers are selected.  Proteins in complex...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4538/version/1

Novel NIR Spectroscopy Correlation Approach to Amino Acid Analysis of Soybean Proteins for  Composition Improvements.  (v.3)
Provedor de dados: 17
Autores: Valentin  Prisecaru; I. C. Baianu.
Amino acid NIR calibrations were developed in our Physical Chemistry of Foods Laboratory of the University of Illinois at Urbana for three selected amino acid groups that include essential amino acids for identified soybean accessions.  Conventional &amp;#x201c;wet chemistry&amp;#x201d; analytical methods are time-consuming and costly.  As a result, soybean breeders and researchers have an imperative need to utilize faster and less expensive methods. NIR Spectroscopy is a rapid and inexpensive method for composition analysis for academia and industry.  Recent advancements in instrumentation design, such as the application of the Diode Array (DA) technique and the Fourier Transform (FT) IR and NIR techniques, have significantly improved overall instrument...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Bioinformatics; Earth &amp; Environment; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6231/version/3

Hydrogen sulfide: a neurotransmitter or just a cofactor of the nitrite in the NO production?
Provedor de dados: 17
Autores: Loris Grossi.
The hydrogen sulfide has been recently claimed to have an important role in the cardiovascular system, as well in the central nervous system, but its action seems directly connected to the presence of NO/NO-derivatives. We want to report here chemical evidences that suggest for the H2S a role as a cofactor, able to induce NO release from NO-donors, more than a direct neurotransmitter.
Tipo: Manuscript
Palavras-chave: Chemistry; Neuroscience.
Ano: 2008
URL: http://precedings.nature.com/documents/2026/version/1

The potential of Manitoba chokecherry as a source of high natural antioxidants
Provedor de dados: 17
Autores: Wende Li; Farah S. Hosseinian; Arnold W. Hydamaka; Lynda Lowry; Trust Beta.
Consumption of fruits and vegetables is shown to be beneficial for protecting health and preventing some chronic diseases such as cancer, cardiovascular disease, and stroke. The positive health effects have been mainly due to the contributions of their natural antioxidant capacity. Chokecherry (Prunus virginiana), a unique fruit, is a member of the Rose family and native to North America. Here we demonstrate that chokecherry fruit with strong antioxidant capacity is available in Manitoba, and that its potent antioxidant potential can be developed for health benefits in value-added applications.These findings are useful for developing novel value-added antioxidant products from chokecherry because of its phytochemical profile associated with health...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry; Plant Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1529/version/1

Counting absolute number of molecules using unique molecular identifiers
Provedor de dados: 17
Autores: Teemu Kivioja; Anna V&amp;#xe4;h&amp;#xe4;rautio; Kasper Karlsson; Martin Bonke; Sten Linnarsson; Jussi Taipale.
Advances in molecular biology have made it easy to identify different DNA or RNA species and to copy them. Identification of nucleic acid species can be accomplished by reading the DNA sequence; currently millions of molecules can be sequenced in a single day using massively parallel sequencing. Efficient copying of DNA-molecules of arbitrary sequence was made possible by molecular cloning, and the polymerase chain reaction. Differences in the relative abundance of a large number of different sequences between two or more samples can in turn be measured using microarray hybridization and/or tag sequencing. However, determining the relative abundance of two different species and/or the absolute number of molecules present in a single sample has proven much...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/5903/version/1

Absolute Aqueous Redox Potentials ( via a new link between aqueous and gaseous properties)
Provedor de dados: 17
Autores: Raji Heyrovska.
The new finding here, that the conventional standard potentials (based on S.H.E.) are linearly dependent on ionization potentials, has yielded the absolute values of aqueous standard potentials.
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3395/version/1

Chemical Profiles of Essential Oils and Non-Polar Extractables from Sumac (Rhus spp.)
Provedor de dados: 17
Autores: Sierra Rayne.
Sumac is the common name for a genus (Rhus) with &amp;#x3e;250 individual species of flowering plants in the family Anacardiaceae. These plants are globally distributed in temperate and tropical regions and can grow on marginal lands, making them strong candidates for renewable bioproduct sources. Despite the extensive historical use of some members of Rhus spp. for tannins and other commercial phenolics, little is known about the non-phenolic components of extracts and essentials oils. The current review highlights opportunities available to extend these limited prior studies to other sumac species, and for obtaining value-added compounds to complement already established phenolic extractions in these commercial plant species. To date, a number of...
Tipo: Manuscript
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5926/version/1

Secondary water pore formation for proton transport in a ClC exchanger revealed by an atomistic molecular dynamics simulation
Provedor de dados: 17
Autores: Youn Jo Ko; Won Ho Jo.
Several prokaryotic ClC proteins have been demonstrated to function as exchangers that transport both chloride ions and protons simultaneously in opposite directions. However, the path of the proton through the ClC exchanger and how the protein brings about the coupled movement of both ions are still unknown. In the present work, we demonstrate that a previously unknown secondary water pore is formed inside a ClC exchanger by using an atomistic molecular dynamics (MD) simulation. From the systematic simulations, it was determined that the glutamate residue exposed to the intracellular solution, E203, plays an important role as a trigger for the formation of the secondary water pore. Based on our simulation results, we conclude that protons in the ClC...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2168/version/1

Solubilization of M2 Transmembrane Peptide of Influenza A in Pure Water: Implications for Emergence of Proteins and Protein-embedded Primeval Membranes in Unsalted Oceans
Provedor de dados: 17
Autores: Jianxing Song; Linlin  Miao.
We demonstrated that M2 transmembrane peptide, one of the most hydrophobic sequences in nature, can be solublized to at least ~100 &amp;#xb5;M in unsalted water without any lipid molecules. Strikingly, the M2 peptide also forms a highly-helical conformation in water which remains almost unchanged even at 95 &amp;#xba;C, as characterized by CD spectroscopy. Our result has critical implications in understanding emergence of proteins and protein-embedded primeval membranes in unsalted oceans.
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology; Evolutionary Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/6773/version/1

Synthesis and characterization of chemically modified sago starch with potential biomedical application (Presented at ChemFerence-2010 at IIT Kanpur, 13 July 2010)
Provedor de dados: 17
Autores: Akhilesh  V. Singh.
This study was undertaken to assess the potential of highly substitute acetylated sago starch (SS) to be used  as a platform for controlled drug delivery. The acetylated sago starch was synthesized and the two parameters i.e.  duration of reaction and temperature were optimized. FT-IR spectra showed the corresponding group attachment in the modified form. XRD pattern exhibits change in the physical nature i.e. from crystalline to amorphous.  Swelling, hydration and viscosity value exhibits decrease in the respective values in comparison to its native  form which is due a to decrease in its hydrophilic value.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5768/version/1

Theoretical study on the gas and solution phase enthalpies, free energies, and equilibrium constants for the isomerization of [1.1]paracyclophane derivatives as potential molecular switches
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Theoretical studies were conducted on the predicted gas and solution phase thermodynamic properties for isomerization of various [1.1]paracyclophane derivatives to their corresponding transannular[4+4] adducts at representative levels of density functional and composite method theory. Calculations suggest the [1.1]paracyclophane to transannular[4+4] adduct isomerizations are not likely amenable to thermodynamic solvent tuning for the methylene, ether, and thioether bridged derivatives using a broad range of nonpolar and polar aprotic and polar protic implicit solvation models, but may be receptive towards solvent tuning for the amine bridged analogs. Varying the nature of the cyclophanic bridging atoms and the electron withdrawing/releasing character of...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5332/version/1

Emerging Trends of Nanotechnology towards Picotechnology: Energy and Biomolecules
Provedor de dados: 17
Autores: Rakesh Sharma; Avdhesh Sharma; Ching J. Chen.
In nature, metal oxide particles display their existence at the level of picomolecules in solution state and bioactive states in the body. We present evidence of picomolar behavior of molecules different than nanomolar behavior of particles. These particles can be encapsulated in polymers and can be functionalized with protein, nucleotides, and drugs to develop as smart intracellular targeting pico-devices. The preparation technique and physiological conditions decide the size and functionality of these pico-carrier devices. Their usable success rate, feasibility and potentials are yet to be proven or we do not know. The major difference between nanodevices and pico-devices is their intermolecular and intramolecular thermodynamics in medium and their...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4525/version/1

Studies of Histidine, Phenylalanine Complexes of Oxovanadium(IV) Derived from Acetylacetone
Provedor de dados: 17
Autores: Rajeev Singh Yadav.
Schiff base complexes of oxovanadium(IV) with amino acids and acetylacetone were synthesized and characterized by elemental analysis, conductivity measurements, spectral and magnetic data. The complexes were found to be non-electrolytes and stoichiometry shown 1:1. The spectral and magnetic data were suggesting the square pyramidal geometry
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4378/version/1

Prebiotic Organic Microstructures
Provedor de dados: 17
Autores: Marie-Paule BASSEZ; Yoshinori  TAKANO; Kensei KOBAYASHI.
Micro- and sub-micrometer spheres, tubules and fiber-filament soft structures have been synthesized in our experiments conducted with 3 MeV proton irradiations of a mixture of simple inorganic constituents, CO, N2 and H2O. We analysed the irradiation products, with scanning electron microscopy (SEM) and atomic force microscopy (AFM). These laboratory organic structures produced wide variety of proteinous and non-proteinous amino acids after HCl hydrolysis. The enantiomer analysis for D-, L- alanine confirmed that the amino acids were abiotically synthesized during the laboratory experiment. Considering hydrothermal activity, the presence of CO2 and H2, of a ferromagnesian silicate mineral environment, of an Earth magnetic field which was much less intense...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/4694/version/2

The Open Practises E-Science Network (OPEN)
Provedor de dados: 17
Autores: Cameron  Neylon.
A grant proposal submitted for support to fund a research network focussed on identifying and dealing with the practical issues of enabling open practise in research. The text of the proposal was written by a large number of people and coordinated by Cameron Neylon.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/1370/version/1

Structural requirements for the binding affinity of some small, non&amp;#x2013;peptide C5a receptor antagonists
Provedor de dados: 17
Autores: Haiying Xie; Weiming  Wang; Ziqiang  Xie; Hong  Chen; Kexian  Chen.
Complement anaphylatoxin 5a (C5a) has been recognized as a potent therapeutic target for anti-inflammatory therapy, thus, blocking the action of C5a on its binding receptors may provide an effective treatment of a variety of inflammatory diseases. However, there have been few clinically available non-peptide C5a receptor antagonists disclosed at present. In pursuit of better anti-inflammatory drugs, quantitative structure&amp;#x2013;activity relationship studies were carried out in a series of non-peptide C5a receptor antagonists with binding activity using different physicochemical descriptors. The conventional best 2D-QSAR models were developed using a training set of 35 molecules and an external test set of 8 molecules by genetic function approximation...
Tipo: Manuscript
Palavras-chave: Chemistry; Immunology; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6630/version/1

Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I
Provedor de dados: 17
Autores: Dharmendra  K. Yadav; Feroz  Khan; Santosh K. Srivastava.
Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction. In the studied work, we performed molecular docking of CPT derivatives against Topo-I and developed the quantitative structure activity relationship (QSAR) model for anticancer activity screening. For QSAR, we used CPT and other anticancer drugs with its IC50 values. We used a total of forty seven anticancer drugs as training set and eight compounds as test set and thirty derivatives of CPT as query set. Total of fifty two chemical descriptors were used for the quantitative data calculation. Only four...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5773/version/1

Reflect: Augmented Browsing for the Life Scientist
Provedor de dados: 17
Autores: Evangelos Pafilis; Se&amp;#xe1;n I. O&amp;#x27;Donoghue; Lars J. Jensen; Heiko Horn; Michael Kuhn; Nigel P. Brown; Reinhard Schneider.
Anyone who regularly reads life science literature often comes across names of genes, proteins, or small molecules that they would like to know more about. To make this process easier, we have developed a new, free service called Reflect (&amp;#x22;http://reflect.ws&amp;#x22;:http://reflect.ws) that can be installed as a plug-in to Firefox or Internet Explorer. Reflect tags gene, protein, and small molecule names in any web page, typically within a few seconds, and without affecting document layout. Clicking on a tagged gene or protein name opens a popup showing a concise summary that includes synonyms, database identifiers, sequence, domains, 3D structure, interaction partners, subcellular location, and related literature. Clicking on a tagged small...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3212/version/1

On the status of the Michaelis-Menten equation and its implications for enzymology
Provedor de dados: 17
Autores: Sosale Chandrasekhar.
The Michaelis-Menten equation (MME) is considered to be the fundamental equation describing the rates of enzyme-catalysed reactions, and thus the &amp;#x27;physicochemical key&amp;#x27; to understanding all life processes. It is the basis of the current view of enzymes as generally proteinaceous macromolecules that bind the substrate reversibly at the active site, and convert it to the product in a relatively slow overall sequence of bonding changes (&amp;#x27;turnover&amp;#x27;). The manifested &amp;#x27;saturation kinetics&amp;#x27;, by which the rate of the enzymic reaction (essentially) increases linearly with the substrate concentration ([S]) at low [S] but reaches a plateau at high [S], is apparently modelled by the MME. However, it is argued herein...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Evolutionary Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1637/version/1

Potential Impacts of Tailings and Tailings Cover Fertilization on Arsenic Mobility in Surface and Ground Waters
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
A number of mining sites worldwide, particularly gold mines, have tailings management facilities (TMFs) that contain high levels of arsenic. Current closed mine site regulatory agencies tend to prefer revegetation of TMFs as part of the mandated reclamation activities. At many sites, often in polar regions, vegetation is difficult to establish either directly on the tailings or on the coarse-rock covers due to nutrient poor soils, phytotoxicity problems, and/or a less than optimum climate. Addition of phosphorus-based fertilizers to the tailings and/or cover material is commonly considered in order to promote the revegetation process and &amp;#x2013; ideally &amp;#x2013; allow the site owners to discharge their closure duties as rapidly as possible....
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1740/version/1

Concentrations of Polychlorinated Biphenyls (PCBs), Polychlorinated Dibenzo-p-dioxins and Furans (PCDD/Fs), and Polybrominated Diphenyl Ethers (PBDEs) as Functions of Sample Depth in Killer Whale (Orcinus orca) Blubber
Provedor de dados: 17
Autores: Michael G. Ikonomou; Sierra Rayne; Norman F. Crewe.
Concentrations of polychlorinated biphenyls (PCBs), polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), and polybrominated diphenyl ethers (PBDEs) were examined as a function of depth in killer whale (Orcinus orca) blubber samples. Lipid-normalized concentrations of PCBs, PCDD/Fs, and PBDEs did not display significant variation with depth in three distinct blubber layers (outer, central, and inner). Significantly more variation in contaminant concentrations were observed with depth on a wet weight basis for the killer whale sample. The current study indicates that non-invasive microdart biopsy sampling methods commonly used for monitoring contaminants in marine mammals yield representative details on contaminant burdens for chlorinated and...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/638/version/1

GOAssay: from Gene Ontology to Assays IDentifiers - Towards Automatic Functional Annotation of PubChem BioAssays
Provedor de dados: 17
Autores: Rajarshi Guha; Julien Gobeill; Patrick Ruch.
OBJECTIVES: We report on a experiment to functionally annotate PubChem assays using the Gene Ontology Categorizer (GOCat). &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;METHODS and MATERIALS: The assays are processed to filter out non functional information, then the textual content is sent to the categorizer, which provide a ranked list of GO descriptors based on a GOA-learned association model. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;RESULTS: The GO descriptors are regarded as irrelevant for only 18% of the assays. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;CONCLUSION: Semantic enrichment of PubChem assays with functional genomics categories seems effective at least to navigate PubChem assays. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;AVAILABILITIES: the database is hosted by the...
Tipo: Poster
Palavras-chave: Chemistry; Genetics &amp; Genomics; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3176/version/1

Multifunctional Hybrid Silica Particles for Multicolor Imaging and Multiplex Tasking
Provedor de dados: 17
Autores: Sang Man koo; Hae Sung Kim; Chan Yoon Jung; Ha Young Kim; Hoe Jin Hah.
Multifunctional submicron particles have recently emerged as great promises for biological applications such as bio-labeling, medical diagnostics, and drug delivery. These particles are non-toxic and have size comparable to biomolecules, becoming very suitable for biomedical applications. The particle structures can be engineered to perform multicolor imaging, as well as multiplex tasking such as site-selective binding, detection, and separation. In addition, these particles can load a large amount of fluorescent dye for signal amplification. Several synthetic techniques have been developed for a variety of submicron particles, including core-shell synthesis, layer-by-layer techniques, multi-block polymer emulsifications, and surface modifications. Silica...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1621/version/1

Visual Molecular Dynamics Investigations of the Impact of Hydrophobic Nanoparticles on Prognosis  of Alzheimer&amp;#x2019;s Disease and Cancers
Provedor de dados: 17
Autores: I. C. Baianu; M Charles; V. I. Prisecaru.
The possible impact of hydrophobic lectin nanoparticles on the prognosis and progression of Alzheimer&amp;#x27;s disease (AD) and cancers was investigated by Visual Molecular Dynamics (VMD) computer modeling programs available from the Beckmann Advanced Research Institute at the University of Illinois at Urbana. Our results indicate the possibility of impeding pathological aggregation of certain proteins such as modified tau- or beta-amyloid that are currently being considered as possible causes of Alzheimer&amp;#x27;s disease. VMD programs serve as useful tools for investigation hydrophobic protein aggregation that may play a role in aging of human populations.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7111/version/2

Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion chemistry. Reasonable agreement between the experimental and theoretical data was obtained across the temperature range under consideration for all bond dissociation enthalpies, isomerization enthalpies, and enthalpies of reaction. For some reaction schemes, chemical accuracy for the theoretical method was maintained over the complete temperature range, whereas other systems displayed up to several kcal mol^-1^ deviations from experimental data. The direction of signed errors generally increased as the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5021/version/1

Suppression of TNF-&amp;#x3b1; induced NF&amp;#x3ba;B activity by gallic acid and its semi-synthetic alkyl-gallates: Possible role in cancer chemoprevention
Provedor de dados: 17
Autores: Suaib  Luqman; Mauro  C. C. Morais; Tamara  P. Kondratyuk; Maicon  S. Petronio; Luis   O. Regasini; Dulce   H. S. Silva; Vanderlan  S. Bolzani; Christiane   P. Soares; John   M. Pezzuto.
NF&amp;#x3ba;B, a transcription factor, regulates the expression of a number of genes involved in carcinogenesis. Thus, agents that can suppress NF&amp;#x3ba;B activation have the potential to suppress carcinogenesis. In the present investigation, gallic acid was isolated from Alchornea glandulosa (Euphorbiaceae) and eight semi-synthetic alkyl gallates were prepared from the reaction of the corresponding alcohols with gallic acid at 80oC for 48 h in good yields (70-97%). All the compounds were evaluated against TNF-&amp;#x3b1;-induced NF&amp;#x3ba;B activation with stable transfected 293/NF&amp;#x3ba;B-Luc human embryonic kidney cells. Treatment of cells with gallic acid and the gallate esters (20 &amp;#xb5;g/ml) significantly reduced TNF-&amp;#x3b1;...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2012
URL: http://precedings.nature.com/documents/6922/version/1

Combustion Analysis of a Meteorite Debris
Provedor de dados: 17
Autores: Saheeb Ahmed Kayani.
In this research paper, nature and origins of a meteorite debris identified near village Lehri in district Jhelum, Pakistan have been determined. Total carbon content of a specimen of the meteorite debris is determined using combustion analysis and this abundance has been compared with values reported in literature to establish likely origins of the debris.
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5066/version/1

Oxidation numbers as Social Security Numbers: Are they predictive or postdictive?
Provedor de dados: 17
Autores: Hannes Raebiger; Stephan Lany; Raffaele Resta; Alex Zunger.
The Oxidation Number (ON) of an atom within a molecule or solid is a well defined quantity in chemistry (assuming a consistent set of rules are followed), with a long and distinguished history of usefulness. The question revisited recently [1&amp;#x2013;3] is whether it carries a predictive physical meaning in its own right beyond being an unquestionably convenient label. For example, whereas the color of compounds physically reflects the relative energetic positions of occupied vs. unoccupied, dipolecoupled energy levels, can the color be explained [4] by the oxidation state of the central ion? Can the different colors of various Mn compounds be predicted or explained in terms of their oxidation numbers [e.g. pink Mn(II) vs. black Mn(IV) vs. purple...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/4012/version/1

BioenergyProduction From Plant Biomass: Bioethanol From Concept To Reality
Provedor de dados: 17
Autores: Israr  Khan; Muhammad Waheed Akhtar.
Natural energy reserves like petrol and diesel etc are depleting.  As such, it is of paramount importance to find alternative fuels. Solar energy is trapped as biomass in plants. Biomass provide an excellent reserve for trapping solar energy on field. Complex enzymatic machinery comprising of hydrolytic reactions  and consolidated bioprocessing is needed to make viable bioenergy, mostly biofuels like bioethanol for locomotives, industries and general use in the future.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Molecular Cell Biology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6286/version/1

&amp;#x22;Dark Mediators&amp;#x22; of Proteins as Revealed by NMR in Water: Residue-selective Anion Bindings that are Masked by Pre-existing Buffer
Provedor de dados: 17
Autores: Jianxing Song; Linlin Miao; Haina Qin.
Ions are commonly believed to impose their effects on proteins by unspecific electrostatic screening. Here, by NMR we reveal that in water sulfate, chloride and thiocyanate are able to bind a well-folded WW domain at distinctive residues and affinities, which is surprisingly masked by the pre-existing buffer. Our study reveals that the specific anion binding is so ubiquitous and consequently no longer negligible in establishing &amp;#x22;postreductionist framework&amp;#x22; for protein biochemistry.
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology; Earth &amp; Environment; Evolutionary Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/6769/version/1

Quantitative Preparative Native Continuous Polyacrylamide Gel Electrophoresis (QPNC-PAGE)
Provedor de dados: 17
Autores: Bernd Kastenholz.
QPNC-PAGE, or quantitative preparative native continuous polyacrylamide gel electrophoresis, is a high-resolution technique applied in biochemistry and bioinorganic chemistry to separate proteins by isoelectric point. This variant of gel electrophoresis is used by biologists to isolate active or native metalloproteins in biological samples and to resolve properly and improperly folded metal cofactor-containing proteins in complex protein mixtures.
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1782/version/1

Finding the key transition states and intermediates controlling net reaction rates and selectivity
Provedor de dados: 17
Autores: Carsten  Stegelmann; Anders Andreasen.
In this paper Campbell&amp;#x27;s degree of rate control is extended to introduce the concepts of degree of kinetic rate control, degree of kinetic selectivity control, degree of thermodynamic rate control and degree of thermodynamic selectivity control. It is demonstrated by applying hypothetical but realistic kinetic models of varying complexity that the new methods offers a rigorous framework to analyze the importance of kinetic and thermodynamic parameters i.e. establishing the critical parameters of the kinetic model. The methods are general and can be applied to complex reaction networks with multiple overall reactions not only in heterogeneous catalysis but for all sorts of chemical kinetic models.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6076/version/1

Valid and efficient formula for free energy difference from nonequilibrium work
Provedor de dados: 17
Autores: Liao Y. Chen.
Atomic force microscopes and optical tweezers afford direct probe into the inner working of single biomolecules by mechanically unfolding them.^1-15^ Critical to the success of this type of probe is to correctly extract the free energy differences between the various conformations of a protein/nucleic acid along its forced unfolding pathways. Current studies rely on the Jarzynski equality^16^ (JE) or its undergirding Crooks fluctuation theorem^17^ (CFT), even though questions remain on its validity^17-19^ and on its accuracy.^13,20-21^ The validity of JE relies on the assumption of microscopic reversibility.^17,18^ The dynamics of biomolecules, however, is Langevin stochastic in nature. The frictional force in the Langevin equation breaks the time reversal...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1911/version/1

Finding the key transition states and intermediates controlling net reaction rates and selectivity
Provedor de dados: 17
Autores: Carsten  Stegelmann; Anders Andreasen.
In this paper Campbell&amp;#x27;s degree of rate control is extended to introduce the concepts of degree of kinetic rate control, degree of kinetic selectivity control, degree of thermodynamic rate control and degree of thermodynamic selectivity control. It is demonstrated by applying hypothetical but realistic kinetic models of varying complexity that the new methods offers a rigorous framework to analyze the importance of kinetic and thermodynamic parameters i.e. establishing the critical parameters of the kinetic model. The methods are general and can be applied to complex reaction networks with multiple overall reactions not only in heterogeneous catalysis but for all sorts of chemical kinetic models.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6076/version/2

First Report of 1 Micron Spatial Resolution Chemical Imaging of a Zirconium Single Crystal by FT-NIR Microspectroscopy
Provedor de dados: 17
Autores: I. C. Baianu.
This is the first report of 1 micron resolution chemical images of a Zirconium single crystal by FT-NIR Microspectroscopy. The FT-NIR spectra were obtained with a PerkinElmer SpectrumONE NTS spectrometer. The chemical images were obtained with a PerkinElmer Autoimage model FT-NIR microscope equipped with a very high sensitivity In /GaAs detector capable of precise measurements at ~10 ng, that was coupled to the SpectrumONE NTS FT-NIR spectrometer.
Tipo: Manuscript
Palavras-chave: Chemistry; Data Standards.
Ano: 2011
URL: http://precedings.nature.com/documents/6599/version/1

Validated, Ultra Violet Spectroscopy method for the Dissolution study of Mycophenolate mofetil immediate release 500mg tablets
Provedor de dados: 17
Autores: Surajpal P. Verma; Ozair Alam; Pooja Mullick; Nadeem Siddiqui; Suroor A. Khan.
A simple, selective and precise dissolution method was developed and validated for the Mycophenolate mofetil immediate release tablets. The method employed dissolution medium 0.1N HCl (pH1.2) and volume 900ml with USP-II apparatus (Paddle). Detection was made by measuring the absorbance on UV at the [lambda]~max~ 250nm. The method show the linearity in the range of conc. 5[micro]g/ml to 40[micro]g/ml with r^2^=0.999. The method is also validated as per International Conference of Harmonization guidelines. The method showed the specificity with standard deviation 0.00. The method is repeatable, selective and accurate for the dissolution study of Mycophenolate mofetil immediate release tablets.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/2250/version/1

QSAR and Docking Studies of Gallic Acid Derivatives for Anticancer and Immunomodulatory Activity
Provedor de dados: 17
Autores: Dharmendra Kumar Yadav; Feroz Khan; Arvind Singh  Negi.
Immuno-modulation is the process of alteration in immune response due to foreign intrusion of molecules inside the body. In the present communication QSAR and molecular docking studies for immuno-modulatory activity of derivatives of gallic acid were performed. Molecular docking studies showed higher binding affinity with INF&amp;#x3b1;-2, IL-6, and IL-4 receptors. Binding site residues indicate hydrogen bonds formation with gallic acid derivative compounds G-3, G-4, G-5, G-6, G-7 and G-10. Further screening through quantitative structure activity relationship model establishes the immuno-modulatory activity of the compounds G-4, G-7, G-9, G-10, G-12 and G-13. Activity was predicted through a robust statistical model, developed by forward feed multiple...
Tipo: Presentation
Palavras-chave: Biotechnology; Cancer; Chemistry; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6620/version/1

Structural basis for the activation of peroxisome proliferator-activated receptor-gamma by telmisartan
Provedor de dados: 17
Autores: Yasushi Amano; Tomohiko Yamaguchi; Kazuki Ohno; Tatsuya Niimi; Masaya Orita; Hitoshi Sakashita; Makoto Takeuchi.
Telmisartan, a selective angiotensin receptor blocker, has been recently shown to act as a partial agonist for peroxisome proliferator-activated receptor-gamma (PPAR&amp;#x3b3;). To understand the activation mechanism of PPAR&amp;#x3b3; by telmisartan, we determined the ternary complex structure of PPAR&amp;#x3b3;, telmisartan and coactivator peptide from SRC1 at 2.25 &amp;#xc5; resolution. The overall fold of PPAR&amp;#x3b3; is almost identical to previously-determined complex structures with agonists. However, telmisartan exhibits an unexpected binding mode, devoid of some essential hydrogen bonds for full activation of PPAR&amp;#x3b3;.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2010
URL: http://precedings.nature.com/documents/5265/version/1

Dielectric Constant of Liquids (Fluids) Shown to be Simple Fundamental Relation of Density over Extreme Ranges from - 50^o^ to + 600^o^C, Believed Universal
Provedor de dados: 17
Autores: William L. Marshall.
Examinations of past complex theoretical equations describing isothermal dielectric constants (_[epsilon]_) of liquids show that none describe experiments throughout and that only a two-constant equation of density is required.  The dielectric susceptibility (_[epsilon]_ &amp;#x2013; 1) as a simple exponential function of density is shown here to describe _[epsilon]_ for both polar and non-polar organic liquids over all available experimental ranges from 0.50 to 1.2 g cm^-3^ and temperatures to 400^o^C.  For water above 0.25 g cm^-3^, the equation describes the excellent dielectric-constant formulation of Fern&amp;#xe1;ndez, et al., (1997) throughout its experimental range [-35 to +600^o^C; to 1000 MPa (10000 Atm)] and even when diluted by...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2474/version/1

Glutathione (GSH) conjugates with dopamine (DA)-derived quinones to form reactive or non-reactive GSH-conjugates
Provedor de dados: 17
Autores: Zhidong Zhou; Tit Meng Lim.
In this study we demonstrate for the first time that GSH could rapidly conjugate with dopamine (DA)-derived DA-o-quinones without enzymatic catalysis to form short-lived intermediate GSH-conjugates (2-S-GSH-DA-o-quinone and 5-S-GSH-DA-o-quinone). These intermediate GSH-conjugates are unstable and would finally form reactive or non-reactive GSH-conjugates dependent on ambient reductive forces. Under insufficient reductive forces, the intermediate GSH-conjugates could cyclize spontaneously to form reactive 7-S-GSH-aminochrome (7-S-GSH-AM). The 7-S-GSH-AM is so reactive that it could further react with another GSH to form 4,7-bi-GSH-5,6-dihydroindole. Its reactivity could also abrogate tyrosinase activity in solutions. In addition, the 7-S-GSH-AM could...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Neuroscience; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/2963/version/1

Congener specific organic carbon normalized soil and sediment-water partitioning coefficients for the C~1~ through C~8~ perfluoroalkyl carboxylic and sulfonic acids
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Organic carbon normalized soil and sediment-water partitioning coefficients (K~oc~) were estimated for all C~1~ through C~8~ perfluoroalkyl carboxylic (PFCA) and sulfonic (PFSA) acid congeners. The limited experimental K~oc~ dataset for the straight chain C~7~ through C~10~ PFCAs and C~8~ and C~10~ PFSAs was correlated to SPARC and ALOGPS computationally estimated octanol-water partitioning / distribution constants and used to predict K~oc~ values for both branched and linear C~1~ through C~8~ isomers. Branched and linear congeners in this homologue range are generally expected to have K~oc~ values &amp;#x3e;1, leading to their accumulation in organic matter on sediments and soils, retardation during ground and pore water flow, and the preferential...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3011/version/2

Sequence-specific Solution Structures of the Four Isosequential Pairs of Single-stranded DNAs and RNAs
Provedor de dados: 17
Autores: Subhrangsu  Chatterjee; Wimal  Pathmasiri; Jyoti Chattopadhyaya.
The role of the sequence-context in the self-organization of four single-stranded (ss) isosequential pairs of DNAs (1 &amp;#x2013; 4) and RNAs (5 &amp;#x2013; 8), [d/r-(5&amp;#x27;C^1^A^2^X^3^G^4^Y^5^A^6^C^7^): X^3^ = A or C, Y^5^ = A or C; sequence variations: 2^2^ = 4], has been elucidated by NMR-constrained Molecular Dynamics (MD) simulations (2 ns). Following sequence-specific observations have been made from the solution NMR and the NMR constrained MD simulation study: (i) Analysis of the NOESY footprints, mainly (H8/H6)~n~ to (H1&amp;#x27; and H3&amp;#x27;)~n-1~ contacts, of ssDNAs (1 - 4) and ssRNAs (5 &amp;#x2013; 8) in the aqueous medium have shown that all ssDNAs (1 - 4) and ssRNAs (5 - 8) adopt right handed stacked helical structures in the NMR...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1685/version/1

Nanoconfinement of spider silk fibrils begets superior strength, extensibility and toughness
Provedor de dados: 17
Autores: Tristan Giesa; Melis Arslan; Nicola Pugno; Markus J. Buehler.
Silk is an exceptionally strong, extensible and tough material made from simple protein building blocks. The molecular structure of dragline spider silk repeat units consists of semi-amorphous and nanocrystalline beta-sheet protein domains. Here we show by a series of computational experiments how the nanoscale properties of silk repeat units are scaled up to create macroscopic silk fibers with outstanding mechanical properties despite the presence of cavities, tears and cracks. We demonstrate that the geometric confinement of silk fibrils to diameters of 50&amp;#xb1;30 nm width is critical to facilitate a powerful mechanism by which hundreds of thousands of protein domains synergistically resist deformation and failure to provide enhanced strength,...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5916/version/2

Clays: Colloidal Properties in Nanodomain
Provedor de dados: 17
Autores: Siddhartha S. Mukhopadhyay.
The ever-growing application of clays in nanotechnology rests on fundamental principles of colloid chemistry. They make soils as nature&amp;#x2019;s great electrostatic chemical reactor. Highly anisotropic and often irregular particle shape, broad particle size distribution, different types of charges within the unit cells, heterogeneity of layer charges, pronounced CEC, dis-articulation and flexibility of layers, and different modes of aggregation make clays different from other colloidal materials. Their inseparable association with the genesis of life on Earth and evolutionary diversification of Neoproterozoic life is a safety-belt of nanotechnology. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Nanotechnology promises to be the greatest technological...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5807/version/1

Findings From an Accelerated _In Vivo_ Corrosion Model of Magnesium
Provedor de dados: 17
Autores: Chi Keung Yuen; Wing Yuk Ip.
In this article, we are presenting some findings of magnesium corrosion in an _in vivo_ model. While there is consensus that subcutaneous bubbles will occur, it was found in our corrosion-accelerated model that magnesium corrosion is more severe in areas under the gas bubbles. This finding may bring insights to novel methods in reducing the uneven corrosion.
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1833/version/1

The harlequin ladybird _Harmonia axyridis_ &amp;#x2013; Sensory thresholds of the &amp;#x201c;ladybird taint&amp;#x201d; in wine under different processing conditions
Provedor de dados: 17
Autores: Susanne K&amp;#xf6;gel; J&amp;#xfc;rgen Gross; Christoph Hoffmann.
Introduced as a biological control agent in North America and middle Europe the Harlequin Ladybird _Harmonia axyridis_ has spread all over the countries and are capable to become an increasing problem for winegrowers and also households. Due to its preference to overwinter indoors _H. axyridis_ enters private homes and people may have allergic reactions to its odor or bites. During harvests, the beetles feed on grapes and may get crushed with them during processing causing release of hemolymph into the must. The hemolymph of ladybirds contains specific substances which consist mainly of pyrazines like the 3-isopropyl-2-methoxypyrazine. These chemical compounds are responsible for a specific alteration of the smell and taste of wine called...
Tipo: Presentation
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5739/version/1

Kinetic resolution of racemates under chiral catalysis: connecting the dots
Provedor de dados: 17
Autores: Sosale Chandrasekhar.
The current theory of the titled phenomenon is apparently based on an inconsistent use of concentration units, as employed in the derivation of the fundamental equations. Thus, manifestly, whilst the relation between extent of conversion and e.e. is derived with mole fractions, the succeeding kinetic equations employ units of molarity. This invalidates the derivation in the general case. Fortuitously, however, it is applicable in the majority of simple cases, wherein the total number of moles involved in the reaction remains constant. Herein is presented a rigorous approach which is generally valid.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7127/version/1

Hierarchical nanomechanics of collagen microfibrils
Provedor de dados: 17
Autores: Alfonso Gautieri; Simone  Vesentini; Alberto Redaelli; Markus J. Buehler.
Collagen constitutes one third of the human proteome, providing mechanical stability, elasticity and strength to connective tissues. Collagen is also the dominating material in the extracellular matrix (ECM) and is thus crucial for cell differentiation, growth and pathology. However, fundamental questions remain with respect to the origin of the unique mechanical properties of collagenous tissues, and in particular its stiffness, extensibility and nonlinear mechanical response. By using x-ray diffraction data of a collagen fibril reported by Orgel et al. (Proceedings of the National Academy of Sciences USA, 2006) in combination with protein structure identification methods, here we present an experimentally validated model of the nanomechanics of a...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4995/version/1

Gas phase enthalpies of formation for potential nitro-substituted borazine high energy materials: A G4MP2 and G4 theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase (298.15 K, 1 atm) enthalpies of formation ([DELTA]~f~H~(g)~) were calculated at the G4MP2 and G4 levels of theory using the atomization energy approach for various nitro-substituted borazines proposed as high energy materials (HEMs). Modest general agreement was obtained between the G4MP2/G4 atomization energy [DELTA]~f~H~(g)~ estimates and those previously reported using density functional theory methods and homodesmic reaction approaches, with deviations ranging between +9.7 to -56.5 kJ/mol. The results should help constrain the actual enthalpies of formation for these potential HEMs, and suggest the nitroborazines are a particularly challenging case for [DELTA]~f~H~(g)~ calculations using theoretical approaches, requiring high-level composite...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5580/version/1

Bacteria have transient influences on marine corrosion of steel
Provedor de dados: 17
Autores: Robert E. Melchers; Robert Jeffrey.
The contribution of bacteria to the corrosion mass loss and to pitting of mild steel was observed over 2.5 years using parallel streams of unpolluted natural (biotic) and nominally sterilized (abiotic) Pacific Ocean coastal seawater. As also observed by others, in artificial laboratory exposures, corrosion mass loss within the first few days of exposure was much greater in the biotic stream. However, after only about 10 days the difference in mass losses were gradually reduced and were very similar up to about one year of exposure. Thereafter, the corrosion loss in the biotic stream again became more severe. Pitting corrosion in the biotic stream was more severe from the very first exposure throughout the 2.5 years. Corrosion in both seawater streams...
Tipo: Manuscript
Palavras-chave: Chemistry; Microbiology.
Ano: 2011
URL: http://precedings.nature.com/documents/5767/version/1

Novel NIR Spectroscopy Correlation Approach to Amino Acid Analysis of Soybean Proteins for  Composition Improvements.  (Version 2.0)
Provedor de dados: 17
Autores: Valentin  Prisecaru; I. C. Baianu.
Amino acid NIR calibrations were developed in our Physical Chemistry of Foods Laboratory of the University of Illinois at Urbana for three selected amino acid groups that include essential amino acids for identified soybean accessions.  Conventional &amp;#x201c;wet chemistry&amp;#x201d; analytical methods are time-consuming and costly.  As a result, soybean breeders and researchers have an imperative need to utilize faster and less expensive methods. NIR Spectroscopy is a rapid and inexpensive method for composition analysis for academia and industry.  Recent advancements in instrumentation design, such as the application of the Diode Array (DA) technique and the Fourier Transform (FT) IR and NIR techniques, have significantly improved overall instrument...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Bioinformatics; Earth &amp; Environment; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6231/version/2

A Reaction Route Approach to Flux Balance Analysis
Provedor de dados: 17
Autores: Ilie  Fishtik.
Background: Flux balance and network-based pathway analyses are theoretical tools aimed to find optimal steady state flux distributions in a metabolic network subject to additional constraints on the rates of the reaction steps. Although these methods are mathematically accurate, there are several physicochemical and computational aspects that are questionable and misleading. In particular, it is well known that the flux balance analysis may result in multiple flux distributions for the same objective function.  &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Results: The flux balance and network-based pathway analyses are reformulated in terms of reaction routes (RRs), a theoretical framework that has been developed by Horiuti over 50 years ago. Not only does the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/2788/version/1

Reduced glutathione and cysteine hydrochloride on crossbred bull semen
Provedor de dados: 17
Autores: P Perumal.
Over the last few years, good quality freezable semen was not utilized effectively due to less knowledge about the freezability of semen. One reason is the lack of sufficient antioxidants in the seminal plasma and semen extender. The antioxidant content is reduced during the cryopreservation process and causes premature cryo-capacitation and modification of sperm membrane structure upon thawing. So the study of pre-freezing and post thaw seminal parameters like viability, motility, acrosomal integrity, lipid peroxide assay, vanguard distance traveled by sperm, mitochondrial membrane potential, velocity and motility parameters (CASA) and field fertility trial helped to assess the effectiveness of the additives. The conception rate was better in reduced...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6998/version/1

Soybean Composition Database from NIR, NMR and GC-MS Analyses
Provedor de dados: 17
Autores: I. C. Baianu.
This novel Soybean Composition Database from the AFC-NMR &amp;#x26; NIR Spectroscopy Facility of the College of ACES at the University of Illinois at Urbana includes more than 12,000 NIR measurements on soybeans from the International Soybean Germplasm Collection, such as those received from Peking at the National Soybean Collection.&amp;#xd;&amp;#xa;Excel files (.xls) of our novel spectroscopic data are currently available for all 80,000 + NIR and FT-NMR measurements; such data are made available from an ultra-fast and secure supercomputer server utilizing the current version of the Scientific-Linux OS-based software. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;A detailed account is also presented of our high-resolution nuclear magnetic resonance (HR-NMR) and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6201/version/1

A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
New experimental data is available in the literature regarding the octanol-water distribution behavior of representative straight chain perfluoroalkyl carboxylate (PFCA) and sulfonate (PFSA) congeners. The current study provides the first investigation into the predictive ability of various software programs for estimating the corresponding octanol-water partitioning (log P) and distribution (log D) constants of PFCAs and PFSAs. Wide predictive variation was found within and between the various methods. Several programs were able to accurately estimate the log P/D fragmental contributions of a -CF~2~- group for PFCAs, as well as the associated Gibbs free energies for partitioning into octanol from water due to the hydrophobic character of the...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3282/version/1

Signatures of spatial organizations &amp;#x2013; From the universe of proteins to the universe in general
Provedor de dados: 17
Autores: Aditya Mittal.
Pattern generation and recognition in 3-D space have been of wide interest in fields varying from atomic and molecular structures to organization of celestial objects. Our thoughts towards investigating patterns (and elucidation of geometrical rules) followed by a known number of points with specific or specified coordinates are guided by the assumption/belief that there must be some thermodynamic and/or kinetic basis leading to the organization of coordinates of the known points. In terms of biomolecular structures, the DNA double helix is one of the strongest examples of such structures with coordinates of atoms in the phosphate backbone and the side-chains provide a helical geometrical configuration. It needs to be appreciated (and emphasized) that,...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Molecular Cell Biology; Bioinformatics; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6038/version/1

Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The KOWWIN and ALOGPS octanol-water partition coefficient (K~ow~) estimation software programs were compared for their capacity to accurately predict log K~ow~ values of 1596 organic compounds on the publicly available Domestic Substances List (DSL) from Environment Canada for which experimental data is available. KOWWIN contained a significantly lower number and magnitude of prediction errors compared to ALOGPS, particularly at experimental log K~ow~ values &amp;#x3c;2. Substantial predictive differences were observed between the two programs for 9093 compounds not having experimental K~ow~ data on the Canadian DSL. Predictive differences of up to 40 log K~ow~ units were found between KOWWIN and ALOGPS, and in some cases, the discrepancies were...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3882/version/1

Hierarchical nanomechanics of collagen microfibrils
Provedor de dados: 17
Autores: Alfonso Gautieri; Simone  Vesentini; Alberto Redaelli; Markus J. Buehler.
Collagen constitutes one third of the human proteome, providing mechanical stability, elasticity and strength to organisms and is thus the prime construction materials in biology. Collagen is also the dominating material in the extracellular matrix and its stiffness controls cell differentiation, growth and pathology. However, the origin of the unique mechanical properties of collagenous tissues, and in particular its stiffness, extensibility and nonlinear mechanical response remains unknown. By using x-ray diffraction data of a collagen fibril (Orgel et al., PNAS, 2006) here we present an experimentally validated model of the nanomechanics of a collagen microfibril that incorporates the full biochemical details of the amino acid sequence of constituting...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4995/version/2

Characteristics of Uremic Cardiomyopathy with Reversible Systolic Dysfunction
Provedor de dados: 17
Autores: Srilakshmi Adhyapak; Shamanna Iyengar.
Background: There exists a sub group of patients with uremic cardiomyopathy who experience resolution of heart failure following hemodialysis. It has been hypothesized that these patients are fluid overloaded, and following hemodialysis, show improvements in cardiac geometry and function. We wanted to study their clinical, biochemical and echocardiographic features to define any other additional characteristics.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Aim: To define characteristics of reversible systolic dysfunction.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Methods: We studied 72 patients with chronic kidney disease on hemodialysis of whom 52 presented with congestive heart failure, over a period of 190 days. We studied their echocardiographic profile and blood...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3199/version/1

Synchronized Mammalian Cells in Culture: A Comparison of Normal and KB Cancer Cell Growth
Provedor de dados: 17
Autores: I. C. Baianu.
Experimentation and tests with cells in culture and cell synchronization or synchrony are important in order to be able to make both reliable and high-sensitivity measurements. This is also very important for mechanistic studies of cell division control, oncogenesis and tumor growth. A comparison is made in this article between the initially synchronized cell growth of rabbit and KB cells in synchronized cultures.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Pharmacology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7128/version/1

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Provedor de dados: 17
Autores: Jean-Claude Bradley; Cameron Neylon; Rajarshi Guha; Antony J. Williams; Bill Hooker; Andrew S. I. D. Lang; Brent Friesen; Tim Bohinski; David Bulger; Matthew Federici; Jenny Hale; Jenna Mancinelli; Khalid B. Mirza; Marshall J. Moritz; Daniel Rein; Cedric Tchakounte; Hai T. Truong.
This book contains the results of the Open Notebook Science Solubility Challenge. All experimental measurements are provided with a link to either the laboratory notebook page where the experiment was carried out or to a literature reference.  The Challenge was sponsored by Submeta, Nature and Sigma-Aldrich.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4243/version/2

Determinative atom model and the nature of chemical bond
Provedor de dados: 17
Autores: Wanchung Hu.
Quantum mechanics including Schrodinger and Dirac&amp;#x2019;s equations are used to describe the atom model. However, the basic assumption assuming electron energy can be described by E=h&amp;#x2019;w is wrong. If E=h&amp;#x2019;w, then the total energy of the electron will be E=rmv^2 in contrary to E=rmc^2 from special relativity. Here, I propose a new atom model integrating frame-dragging force, centrifugal force, electrostatic force, and magnetic force. In this new model, the proton group and neutron group in atomic nucleus are rotating in different direction. Thus, they provide equal and opposite frame-dragging force for orbiting electrons. The electrons are orbiting in the equator plane of nucleus. There is no net force or net acceleration for...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6719/version/1

Ten reasons NOT to fix the numerical value of the Avogadro constant
Provedor de dados: 17
Autores: Nigel Wheatley.
This discussion paper, circulated in advance of the 17th meeting of the Consultative Committee for Amount of Substance, addresses the proposed redefinition of the mole in terms of a fixed numerical value for the Avogadro constant. It gives ten reasons why the Avogadro constant should not be given a fixed numerical value in the International System of Units, noting that there would be no metrological benefit from such a change, and that the proposed redefinition would be more conceptually complex that the current one and divorced from practical measurement and historical background. As the conditions for redefinition of the kilogram have not been met, and no mise en pratique has been produced for the proposed new definition, the paper concludes that the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5828/version/1

Stir Bar Sorptive Extraction &amp;#x2013; A method for detection of volatiles from potato plants?
Provedor de dados: 17
Autores: Katrin Beyer; Angelika Ziegler; Detlef Ulrich; Kirsten Wei&amp;#xdf;; Ren&amp;#xe9; Gr&amp;#xfc;nwald; Ralf Wilhelm.
The application of Stir Bar Sorptive Extraction (SBSE) as a method for extraction of emitted volatile compounds of potato leaves using GC/MS will be studied. A suitable efficient method shall be developed to describe differences in the spectrum of volatile compounds of potato varieties. It was shown that SBSE yields results similar to other established methods but with less effort. The method will be optimized further. The use of the spectrum of volatile compounds as a parameter for variety assessment (e.g.: plant health, plant protection, biosafety) is planned.
Tipo: Presentation
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5736/version/1

Nuclear Medicine and Early Discovery of Disease
Provedor de dados: 17
Autores: I. C. Baianu.
There is an urgent need for the early detection of diseases such as Alzheimer&amp;#x2019;s (AD) and Cancers in order to enable their successful treatment. Cancer is the second major cause of death after Heart Disease, and AD is the third major cause of death with major consequences for the society.&amp;#xd;&amp;#xa;Three major Nuclear Medicine techniques that are established for diagnostic and research purposes are: Positron Emission Tomography (PET) CAT/CT and Nuclear Magnetic Resonance Imaging (NMRI/MRI). These nuclear medicine techniques are discussed together with their clinical and research applications to early diagnosis of Alzheimer&amp;#x27;s Disease (AD) and cancers. Novel approaches to early detection and modeling of AD and cancers are then...
Tipo: Presentation
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6196/version/1

Chemical Topology of Crystalline Matter and the Transcendental Numbers &amp;#x3d5;  , e  and &amp;#x3c0;
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
This work is intended as a review and extension of the seminal work in chemical topology developed by the crystallographer A.F. Wells in the 20th century.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1587/version/2

Use of Semantic Technologies - Semantic Chemistry
Provedor de dados: 17
Autores: Alexandru Todor; Adrian Paschke; Stephan Heineke.
Our Chemical e-Science Information Cloud (ChemCloud) &amp;#x2013; a Semantic Web based eScience infrastructure &amp;#x2013; integrates and automates a multitude of databases, tools and services in the domain of chemistry, pharmacy and bio-chemistry available at the Fachinformationszentrum Chemie (FIZ Chemie), at the Freie Universitaet Berlin (FUB), and on the public Web. Based on the approach of the W3C Linked Open Data initiative and the W3C Semantic Web technologies for ontologies and rules it semantically links and integrates knowledge from our W3C HCLS knowledge base hosted at the FUB, our multi-domain knowledge base DBpedia (Deutschland) implemented at FUB, which is extracted from Wikipedia (De) providing a public semantic resource for chemistry, and...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5649/version/1

Induced fit, conformational selection and independent dynamic segments: an extended view of binding events
Provedor de dados: 17
Autores: Peter Csermely; Robin Palotai; Ruth Nussinov.
Single molecule and NMR measurements of protein dynamics increasingly uncover the complexity of binding scenarios. Here we describe an extended conformational selection model which embraces a repertoire of selection and adjustment processes. Induced fit can be viewed as a subset of this repertoire, whose contribution is affected by the bond-types stabilizing the interaction and the differences between the interacting partners. We argue that protein segments whose dynamics are distinct from the rest of the protein (&amp;#x2018;discrete breathers&amp;#x2019;) can govern conformational transitions and allosteric propagation that accompany binding processes, and as such may be more sensitive to mutational events. Additionally, we highlight the dynamic...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4422/version/1

Early Diagnosis of Alzheimer&amp;#x27;s disease by NIRF Spectroscopy  and Nuclear Medicine-v.4.0
Provedor de dados: 17
Autores: I Baianu.
There is an urgent need for the early detection of diseases such as Alzheimer&amp;#x2019;s (AD) and Cancers in order to enable their successful treatment. Cancer is the second major cause of death after Heart Disease, and AD is the third major cause of death with major, human and financial/economics trillion dollar consequences for the society. Nuclear Medicine is concerned with applications in Medicine of Nuclear Science and Engineering techniques and knowledge. Three major Nuclear Medicine techniques that are established for diagnostic and research purposes are: Positron Emission Tomography (PET) and CAT/CT, Nuclear Magnetic Resonance Imaging (NMRI/MRI). However, these three techniques have also major limitations in terms of either cost or image...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6273/version/1

Concurrent Acquisition of a Single Nucleotide Polymorphism in Diverse Influenza H5N1 Clade 2.2 Sub-clades
Provedor de dados: 17
Autores: Henry L. Niman; Magdi D. Saad; Mona M. Aly; Jeffery  Tjaden; Kenneth C. Earhart; Marshall R. Monteville; Moustafa M. Mansour; Nasr El-Sayed; Ahmed E. Nayel; Ahmed S. Abdelghani; Hala M. Esmat; Emad M. Labib; Ehab A. Ayoub; Abdelattar  Arafa; Gregory A. Raczniak; Mensah Agyen-Frempong; William K. Ampofo; Bruce R. Boynton.
Highly pathogenic Influenza A H5N1 was first identified in Guangdong Province in 1996, followed by human cases in Hong Kong in 1997. The number of confirmed human cases now exceeds 300, and the associated Case Fatality Rate exceeds 60%. The genetic diversity of the serotype continues to increase. Four distinct clades or sub-clades have been linked to human cases. The gradual genetic changes identified in the sub-clades have been attributed to copy errors by viral encoded polymerases that lack an editing function, thereby resulting in antigenic drift. We report here the concurrent acquisition of the same polymorphism by multiple, genetically distinct, clade 2.2 sub-clades in Egypt, Russia, and Ghana. These changes are not easily explained by the current...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Ecology; Genetics &amp; Genomics; Immunology; Microbiology; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/459/version/3

Suppression of 12-O-tetradecanoylphorbol-13-acetate-induced ornithine decarboxylase activity by resveratrol derivatives
Provedor de dados: 17
Autores: Suaib  Luqman; Tamara  P. Kondratyuk; Juma  Hosino; Mark  Cushman; John  M. Pezzuto.
As demonstrated previously, resveratrol (3,4&amp;#x27;,5-trihydroxy-trans-stilbene) inhibits 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced ornithine decarboxylase (ODC), the key rate limiting enzyme in mammalian polyamine synthesis. Using human bladder epithelial carcinoma HTB-24 cells in culture where resveratrol inhibits induction with an IC50 of 8.8 &amp;#xb5;M, we now report potential metabolites demonstrate greater activity [tetrabutylammonium (E)-4-(3,5-dihydroxystyryl)phenyl sulfate (IC50 1.2 &amp;#xb5;M),  resveratrol tripotassium 3,5,4&amp;#x27;-trisulfate (IC50 1.8  &amp;#xb5;M), resveratrol tripotassium 3,4&amp;#x27;-disulfate (IC50 1.8 &amp;#xb5;M), and resveratrol tripotassium 3,5-disulfate  (IC50 2.3 &amp;#xb5;M)]. Based on RT-PCR...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2012
URL: http://precedings.nature.com/documents/6908/version/1

Isoglitter
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro; Bin Wen.
Described herein is a novel crystalline pattern in space group Ammm, that is a model of a C allotrope. This so-called isoglitter structure-type is a model of a graphite-diamond hybrid. A DFT geometry optimization and band structure calculation indicates that the lattice is metallic in a C realization.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6483/version/2

Chemical Physics of Phonons &amp;#x26; Superconductivity: A Heuristic Approach
Provedor de dados: 17
Autores: Michael  J. Bucknum.
Several lines of thought are pursued in an attempt to further clarify the role played by phonons in the theory of superconductivity. The central results of BCS theory are examined in the context of anharmonicity in the phonon motion and the role that Badger&amp;#x27;s rule of spectroscopy can play in simplifying and making more chemically intuitive the nature of the mechanism of superconductivity.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1586/version/1

Precise Atomic Structures of Three Novel Nanomaterials in Nanotechnology, Biomedicine and Cosmology: Graphene, Boron Nitride and Coronene
Provedor de dados: 17
Autores: Raji Heyrovska; Lakshmi Atchison; Sara Narayan.
Nanomaterials are currently of great importance in science, technology and commercial applications. Since these materials are atomic layer thick and are a few square nanometers of area, a knowledge of their precise atomic structures will help in the exact understanding of the properties at the nanoscale and in the fabrication and design of the nanomaterials for their many uses. Their known inter-atomic distances have been used here to obtain the exact atomic radii of the component atoms and thereby their precise atomic structures, for the first time. Considered here are three nanomaterials with hexagonal structures, but of quite different properties, namely, graphene (an electrical conductor), boron nitride (an insulator) and coronene (indicators of life...
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4357/version/1

Open Chemistry
Provedor de dados: 17
Autores: Peter Murray-Rust.
An invited article on Open Chemistry discussing the importance of Open Access and Open Data and stressing the emerging role of the blogosphere
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/1200/version/1

Pyrolysis of asphaltenes and biomarkers for the fingerprinting of the _Amoco Cadiz_ oil spill after 23 years
Provedor de dados: 17
Autores: Jean Oudot; Fr&amp;#xe9;d&amp;#xe9;ric Chaillan.
The chemical composition of the petroleum products accidently or deliberately released in the environment varies considerably with time under the action of biological (biodegradation) and physico-chemical (photo-oxidation) processes. It becomes more and more difficult to trace the origin of the oil spilled. A technique widely used  for monitoring ancient oil pollutions is the study of oil biomarkers like terpanes and steranes^1,2^. Here we show that the geochemical technique of asphaltenes pyrolysis can be successfully applied to environmental samples. This method allows the reconstitution of the original oil from the asphaltenes fraction of severely degraded oil residues. We applied the two techniques: biomarkers analysis and pyrolysis of asphaltenes to...
Tipo: Manuscript
Palavras-chave: Chemistry; Microbiology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/2975/version/1

ChEBI, an Open-access Chemistry Resource for the Life Sciences:  Facilities for On-line Submission and Curation
Provedor de dados: 17
Autores: Marcus Ennis.
ChEBI (Chemical Entities of Biological Interest) is a database of &amp;#x2018;small&amp;#x2019; molecular entities structured around a chemical ontology. It contains almost 600,000 entries, of which approximately 20,000 have been manually curated, as well as entries for groups (parts of molecular entities) and classes of entities. It provides a wide range of information such as chemical nomenclature, structures and related chemical values, and establishes interrelationships between entities in the ontology, in terms of both structure and role. ChEBI places a strong focus on quality, with exceptional efforts being applied to upholding IUPAC nomenclature recommendations and best IUPAC practices when drawing chemical structures....
Tipo: Presentation
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/5091/version/1

On biological homochirality
Provedor de dados: 17
Autores: Rodrick Wallace.
Generalizing Landau&amp;#x27;s spontaneous symmetry breaking arguments using the standard groupoid approach to stereochemistry allows reconsideration of the origin of biological homochirality. On Earth, limited metabolic free energy density may have served as a low temperature analog to &amp;#x27;freeze&amp;#x27; the system into the set of simplest homochiral transitive groupoids representing reproductive chemistries. These engaged in Darwinian competition until a single configuration survived. Subsequent path dependent evolutionary process licked in this initial condition. Astrobiological outcomes, in the presence of higher initial metabolic free energy densities, could well be considerably richer, perhaps of mixed chirality. One result would be a...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment; Evolutionary Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/3902/version/1

Atomic Structures of Molecules Based on Additivity of Atomic and/or Ionic Radii
Provedor de dados: 17
Autores: Raji Heyrovska; Sara Narayan.
The authors have shown in recent years that interatomic and interionic distances are sums of the radii of the adjacent atoms and/or ions. Many examples will be provided and it will be shown how the experimental bond lengths agree with the radii sums. The examples include inorganic compounds like alkali halides, metal hydrides, graphene, etc., organic like aliphatic and aromatic compounds and biochemical like nucleic acids, amino acids, caffeine-related compounds and vitamins.
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3292/version/1

Quantum Genetics and Quantum Automata Models of Quantum-Molecular Evolution Involved in the Evolution of Organisms and Species
Provedor de dados: 17
Autores: I. C. Baianu.
Previous theoretical or general approaches to the problems of Quantum Genetics and Molecular Evolution are considered in this article from the point of view of Quantum Automata Theory first published by the author in 1971 and further developed in several recent articles. The representation of genomes and Interactome networks in categories of many-valued logic LMn &amp;#x2013;algebras that are naturally transformed during biological evolution, or evolve through interactions with the environment provide a new insight into the mechanisms of molecular evolution, as well as organismal evolution, in terms of sequences of quantum automata.  Phenotypic changes are expressed only when certain environmentally-induced quantum-molecular changes are coupled with an...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry; Developmental Biology; Ecology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Evolutionary Biology; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7083/version/2

Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase (298.15 K, 1 atm) enthalpies of formation were calculated at the Gaussian-4 (G4) level of theory using the atomization energy approach for the proposed high energy materials aminonitroacetylene (284.0 to 285.7 kJ/mol), aminonitromethane (-66.4 to -65.0 kJ/mol), and diaminodinitromethane (-84.0 to -81.6 kJ/mol). The results are in good agreement with prior G2 and G3 level estimates, and should help constrain the actual enthalpies of formation for these potential HEMs.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5467/version/1

Multivalent ligands of CD22 for targeting of B cells
Provedor de dados: 17
Autores: James C. Paulson.
Multivalent ligands of CD22 for active targeting of B cells. Mary O&amp;#x2019;Reilly, Wei Hsu Chen, Gladys Completo, Ying Zeng, Satoshi Futakawa and Cory Rillahan and James C. Paulson, Departments of Chemical Physiology and Molecular Biology, The Scripps Research Institute, 10550 N. Torrey Pines Road, La Jolla, CA, 92037&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The siglecs comprise 13 members of the immunoglobulin superfamily that recognize sialic acid containing glycans, and are differentially expressed on leukocytes and glial cells.   The natural ligands of siglecs typically occur on the same cell (in cis) and/or on adjacent cells (in trans).  Cis ligands mask the binding of multivalent synthetic sialoside ligands and are thought to regulate the activity of...
Tipo: Presentation
Palavras-chave: Biotechnology; Cancer; Chemistry; Immunology; Molecular Cell Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/3549/version/1

Concentrations and profiles of melatonin and serotonin in fruits and vegetables during ripening: A mini-review
Provedor de dados: 17
Autores: Sierra Rayne.
Melatonin and serotonin are important phytochemicals with hormonal, antioxidant, immunoactive, and neuroactive biological properties, and have been identified and quantitated in a broad range of fruits, vegetables, and derivative products. Relatively little is known about the temporal profiles of these compounds during fruit and vegetable development. Improved knowledge in this area would help guide our understanding of fundamental plant physiology, as well as potentially facilitate better control of melatonin and serotonin concentrations and relative abundances in functional foods. The current work synthesizes the current state-of-the-art regarding the presence and trends of these compounds during fruit and vegetable development. The literature reflects...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4722/version/1

Complex Systems Analysis of Arrested Neural Cell Differentiation during Development and Analogous Cell Cycling Models in Carcinogenesis
Provedor de dados: 17
Autores: V. I. Prisecaru; I C. Baianu.
A new approach to the modular, complex systems analysis of nonlinear dynamics of arrested neural cell Differentiation--induced cell proliferation during organismic development and the analogous cell cycling network transformations involved in carcinogenesis is proposed. Neural tissue arrested differentiation that induces cell proliferation during perturbed development and Carcinogenesis are complex processes that involve dynamically inter-connected biomolecules in the intercellular, membrane, cytosolic, nuclear and nucleolar compartments. Such &amp;#x27;dynamically inter-connected&amp;#x27; biomolecules form numerous inter-related pathways referred to as &amp;#x27;molecular networks&amp;#x27;. One such family of signaling pathways contains the cell...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Neuroscience; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7101/version/2

Isoglitter
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro; Bin Wen.
Described herein is a novel crystalline pattern in space group Ammm, that is a model of a C allotrope. This so-called isoglitter structure-type is an analogue to the graphite-diamond hybrids. A DFT geometry optimization and band structure calculation indicates that the lattice is metallic in a C realization.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6483/version/3

Photometric properties of microfossil shells
Provedor de dados: 17
Autores: Stergios Zarkogiannis; Ruediger Henrich.
The chromatic characteristics of fossil planktonic foraminifera were measured with the use of an opticoelectric microscope and a new aspect of their nature has been revealed.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment; Evolutionary Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/4037/version/1

Principal basis for enzyme power
Provedor de dados: 17
Autores: Alexander G. Foigel.
The reaction rate enhancement that enzymes produce had not been fully appreciated. The object of the article is to present the mechanism of the enormous catalytic power of the enzymes. I conclude that during substrate conversion to product the enzyme transfers firstly some additional small reactant group that must be initially presented in the active site of the enzyme to bound substrate (i) ; the enzyme regenerates during second substrate group transfer (ii);  the active enzyme acts as a reactant of the enzymatic reaction (iii). The detailed chemical mechanisms of enzymatic reactions, such as a the well-studied reaction of the serine proteases family, the peptide bond hydrolysis catalyzed by  &amp;#x3b1;-chymotrypsin, and the glyceraldehyde-3-phosphate...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/2406/version/1

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Provedor de dados: 17
Autores: Jean-Claude Bradley; Cameron Neylon; Rajarshi Guha; Antony J. Williams; Bill Hooker; Andrew S. I. D. Lang; Brent Friesen; Tim Bohinski; David Bulger; Matthew Federici; Jenny Hale; Jenna Mancinelli; Khalid B. Mirza; Marshall J. Moritz; Daniel Rein; Cedric Tchakounte; Hai T. Truong.
This book contains the results of the Open Notebook Science Solubility Challenge. All experimental measurements are provided with a link to either the laboratory notebook page where the experiment was carried out or to a literature reference.  The Challenge was sponsored by Submeta, Nature and Sigma-Aldrich.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4243/version/3

Aetiology and treatment of epidermal depigmentory disorder in humans
Provedor de dados: 17
Autores: S. S. Sawhney.
The epidermal depigmentary trigger in humans at post-natal level may occur with the toxification of skin organ with the endogenously produced melanocytotoxic hydrogen peroxide and subsequent formation of hydrogen peroxide- melanolipoprotein conjugate involving the hydrogen bonding of complementary hydroxyl and carbonyl molecular surfaces of these biosignitures respectively. The condition is multifactorial but reversible. The structural and functional degeneration of melanocytes under the acquired condition never occur. The molecular conjugation theory on the aetiology and line of treatment of the epidermal depigmentary disorder (recoined as hepato-epidermal syndrome HES) has been proposed. The inherent sulfoxides of Allium cepa have been found as the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7025/version/1

Studies on Regioselective Binding Mode of Steroid Molecules in Homology Modeled Cytochrome P450-2C11
Provedor de dados: 17
Autores: Hamed I. Ali; Morio Yamada; Hukihisa Fujita; Eiichi Akaho.
In this study, we investigated the regioselective binding mode of steroid molecules and structure requirements for steroid molecules for 16[alpha]-hydroxylation by Cytochrome P450-2C11. Docking study by using the homology Cytochrome P450-2C11 indicated that 16[alpha]-hydroxylation is favored with steroidal molecules possessing the following components, 1) a bent A-B ring configuration (5[beta]-reduced), 2) C-3[alpha]-hydroxyl group, 3) C-17[beta]-acetyl group, and 4) methyl group at both the C-18 and C-19. These respective steroid components requirements such as A-B ring configuration and functional groups at C-3 and C-17 were defined as the inhibitory contribution factor. Overall results by rat CYP2C11 revealed that steroidal structure requirements...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3541/version/1

Density functional theory calculation of interaction between bisphosphate and farnesyl pyrophosphate synthase
Provedor de dados: 17
Autores: Kazuki Ohno; Kenichi Mori; Yohsuke Hagiwara; Masaya Orita; Makoto Takeuchi.
Bisphosphonates (BPs) are the most widely used and effective treatment for osteoporosis and Pagets disease of the bone. To date, a number of BPs-namely alendronate, risedronate, and minodronate-have been launched to market. Nitrogen-BPs (N-BPs) act by inhibiting the enzyme farnesyl pyrophosphate synthase (FPPS), and several crystal structures of complexes between FPPS and N-BPs have been identified. Understanding the physical basis of the binding between proteins and small molecules is an important goal in both medicinal chemistry and structural biology. Here, we conducted density functional theory calculations for BPs and their surrounding residues and were able to successfully reproduce experimental results qualitatively. In addition, we found that both...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4867/version/1

Metastable Nanosized Diamond Formation from Fluid Systems
Provedor de dados: 17
Autores: Sergei Simakov.
The model of nanosized diamond particles formation at metastable P-T parameters from fluid is presented. It explains the specific of CVD diamond synthesis gases mixtures and hydrothermal growth of diamond at low P-T parameters as well as it explains the geneses of metamorphic and magmatic nano- and microdiamond in the shallow depth Earth rocks and the genesis of interstellar nanodiamond formations in the space.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4195/version/1

Geometrical-topological correlation in structures
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
The topology of polyhedra, tessellations and networks is described as to their mapping in Schlaefli space. A description of the topological form index is given and it is applied to these structural classes in terms of their geometries.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1651/version/1

Agriculture: Nanotechnology&amp;#x2019;s Green Field
Provedor de dados: 17
Autores: Siddhartha Sankar Mukhopadhyay.
Natural agricultural production functions in open system, where energy and matter are exchanged freely between geosphere (especially pedosphere), biosphere, and atmosphere. The self regulation of biophysical processes in these spheres is crucial for global sustainability. However, modern farming practices have stressed the system to the extent that damaged C, N, and P cycles are threatening catastrophic consequences. High food-wastage coupled with high food price, high soil fertility zones but low crop productivity, and highly productive irrigated farming marred with ecological disasters are examples of global paradoxes associated with modern farming. High incidence of pesticide residues in soil and water bodies, low use efficiency of agricultural inputs,...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2012
URL: http://precedings.nature.com/documents/6900/version/1

Learning to Leap: Nanotechnology&amp;#x27;s Root in Soil Science
Provedor de dados: 17
Autores: Siddhartha Sankar Mukhopadhyay.
Dr. Nil Ratan Dhar Memorial Lecture&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Soil could be perceived as a four dimensional system where a broad three dimensional structural fabric is filled by dynamic and reactive colloidal constituents. There are interconnected relationships between authegenic, neogenic and stable-phase crystallite constituents, most of which are in nano-phase, and the system seldom reaches  equilibrium. Also, variations in composition, pH, and other properties make soil unique at each place. Therefore, understanding of soil system helps to develop insight into mobility and reactivity of nano-materials. The origin of nanoscience can be traced to the discovery that clay minerals were crystalline and of micrometer size. The unit cell dimensions...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/6656/version/1

Golden sections of inter-atomic distances as exact ionic radii of atoms
Provedor de dados: 17
Autores: Raji Heyrovska.
The Golden ratio which appears in the geometry of a variety of creations in Nature is found to arise right in the Bohr radius of the hydrogen atom due to the opposite charges of the electron and proton. The bond length of the hydrogen molecule is the diagonal of a square on the Bohr radius and hence also has two Golden sections, which form the cationic and anionic radii of hydrogen. It is shown here that these radii account quantitatively for the bond lengths of many hydrides when added to the atomic and Golden ratio based ionic radii of many other atoms.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/2929/version/1

Experiment study on Ma-Xing-Shi-Gan-Tang (MXSGT) and its decomposed recipes on anti-influenza virus A
Provedor de dados: 17
Autores: Wen Gao; Jiyang Li; Ying Tang; Changlong Zhuang; Bo Li; Shuguang Wang; Hai Huang.
Ancient China was an East Asian country with large population. As we review the history of China, large scale epidemic like Black Death in Europe rarely occurs. It can be seen that the Traditional Chinese Medicine (TCM) make great effort to antivirus and anti-infection treatment. When the SARS broke out in China in 2003, all medical drugs cannot to prevent or treat it. Preventive with TCM and strict disinfection help control the extension of SARS in short time.The using of TCM in clinical must abide by a most important principle that called principal, assistant, complement and guide. We investigate a famous complex recipe Ma Xing Shi Gan Tang (MXSGT) which is record by well-known clinical textbook &amp;#x22;Treatise on Cold-induced Febride...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2260/version/1

ChemAxiom &amp;#x2013; An Ontological Framework for Chemistry in Science
Provedor de dados: 17
Autores: Nico Adams; Edward O. Cannon; Peter Murray-Rust.
We present ChemAxiom as the first ontological framework for chemistry in science. ChemAxiom enables discourse about chemical objects in a computable language and is useful for the management of chemical concepts and data, the retrospective typing of resources, the identification of ambiguity and supports chemical text mining.
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3714/version/1

Organic Control of Oilseed Rape Pests through Natural Pesticides and Mixed Cultivation with Turnip Rape
Provedor de dados: 17
Autores: Tobias Ludwig; Eva Jansen; Benjamin Trost; Julia Mayer; Stefan K&amp;#xfc;hne; Herwart B&amp;#xf6;hm.
A mixed cropping system of rapeseed and 10 % turnip rape as trap crop was compared with oilseed rape in pure stand to demonstrate the reduction of infestation by insect pests. Furthermore the application of bio-pesticides like pyrethrum/rape oil (Spruzit&amp;#xae; Neu), spinosad (SpinTor), diatomeen earth (SiO~2~) /sunflower-oil and rock powder/water was tested. Oilseed rape showed a higher infestation by stem weevils (_Ceutorhynchus_ spp.) in the mixed cropping system compared to rapeseed in pure stand. The reduction of the pollen beetle (_Meligethes aeneus_) on the rapeseed buds resulted from higher attractiveness of turnip rape as a consequence of advanced growth. The faster development of turnip rape seems to be the important key of successful pollen...
Tipo: Presentation
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5741/version/1

Chemical Physics of Phonons &amp;#x26; Superconductivity: A Heuristic Approach
Provedor de dados: 17
Autores: Michael  J. Bucknum.
Several lines of thought are pursued in an attempt to further clarify the role played by phonons in the theory of superconductivity. The central results of BCS theory are examined in the context of anharmonicity in the phonon motion and the role that Badger&amp;#x27;s rule of spectroscopy can play in simplifying and making more chemically intuitive the nature of the mechanism of superconductivity.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1586/version/2

On the 7-azaindole in acetonitrile anhydrous solutions as an inappropriate photophysical model for DNA base pairs
Provedor de dados: 17
Autores: Javier Catal&amp;#xe1;n.
Multiple Hydrogen-bonding is a fundamental issue to explain base-pairing in DNA structures, which was firstly described by Watson and Crick^1^ using stable keto tautomer forms. In their analysis, they considered the possibility of mutations via proton transfer reactions within a base pair. Such reactions can be induced by electronic excitation, for example, adenine-cytosine mispairing may be caused by double-proton phototautomerism.^2^ The 7-azaindole (7AI) doubly-hydrogen bonded dimer was firstly proposed as a suitable model for explaining the DNA base mispairing owing to excited state two-proton phototautomerization in 1969 by Taylor _et al_.^3^ The concerted nature of this excited state biprotonic transfer has been strongly supported by available...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3089/version/1

QSAR studies on Withanolide analogs for anticancer activity
Provedor de dados: 17
Autores: Dharmendra Kumar  Yadav; Feroz  Khan; Rajender S.  Sangwan.
Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian systems of medicine. Withanolides are basically steroidal lactones (highly oxygenated C-28 phytochemicals) and similar to ginsenosides activity. Some of the withanolides that have been reported possess immunomodulatory, and anticancer activities. In the present investigation, a quantitative structure activity relationship (QSAR) model based on forward stepwise multiple linear regression (MLR) has been developed against the MCF7, MCF7/BUS, and SK-Br-3 human solid tumor breast cancer cell lines. Relationship correlation coefficient (r2) and cross...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6617/version/1

Evolution as a language that speaks itself
Provedor de dados: 17
Autores: Rodrick Wallace.
The &amp;#x27;self-referential&amp;#x27; character of evolutionary process noted by Goldenfeld and Woese (2010) can be restated through a &amp;#x27;language&amp;#x27; model in which genes, gene expression, and environment are represented as interacting information sources. The larger, composite, source that characterizes the high probability evolutionary paths then becomes, in a real sense, a language that speaks itself. The approach represents a significant extension of nonequilibrium condensed matter formalism in which the asymptotic limit theorems of information theory beat back the mathematical thicket a full step, providing necessary, but not sufficient, conditions for punctuated evolutionary transitions that can themselves be expressed as highly...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Genetics &amp; Genomics; Bioinformatics; Evolutionary Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/5339/version/1

Novel Techniques for Microspectroscopy and Chemical Imaging Analysis of Soybean Seeds and Embryos
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng  You; Doina M. Costescu.
Novel methodologies are currently being&amp;#xd;&amp;#xa;evaluated for the Chemical Analysis of&amp;#xd;&amp;#xa;soybean seeds as well as developing &amp;#xd;&amp;#xa;mature soybean embryos by FT-IR/NIR Microspectroscopy. This is the first report of FT-NIR Chemical Images obtained with 1 micron resolution. NIR spectra of Proteins, Oil and DNA fibers are obtained for regions as small as 1&amp;#x3bc;^2^.
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Molecular Cell Biology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6591/version/1

The Use of Critical Solution Mixtures for Contaminated Sediments Remediation
Provedor de dados: 17
Autores: Tal Golan; Zvi Ludmer; Elena Ermolenko; Neima Brauner; Amos Ullmann.
Using a critical solution mixture, into which chelating agents have been dissolved, resulted in the efficient, rapid and simultaneous removal of both heavy metals and organic pollutants from contaminated sediments. Both heating and cooling across the immiscibility curve and isothermal extraction were investigated. In addition, the extraction yields were compared to those obtained with solution mixtures that do not possess a critical point of miscibility. Extraction yields of the former were superior to those of the latter in the range of relevant pressures (1 atm.) and temperatures. Extraction via heating and cooling across the miscibility curve resulted in the removal of close to 90% of the heavy metals and practically all of the organic contaminants,...
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/792/version/1

Validated, Ultra Violet Spectroscopy Method for the Dissolution Study of Mycophenolate Mofetil Immediate Release 500mg Tablets
Provedor de dados: 17
Autores: Surajpal Verma; Ozair Alam; Pooja Mullick; Nadeem Siddiqui; Suroor Khan.
A simple, selective and precise dissolution method was developed and validated for the Mycophenolate mofetil immediate release tablets. The method employed dissolution medium 0.1N HCl (pH1.2) and volume 900ml with USP-II apparatus (Paddle). Detection was made by measuring the absorbance on UV at the &amp;#x3bb;~max~ 250nm. The method show the linearity in the range of conc. 5[mu]g/ml to 40[mu]g/ml with r^2^=0.999. The method is also validated as per International Conference of Harmonization guidelines. The method showed the specificity with standard deviation 0.00. The method is repeatable, selective and accurate for the dissolution study of Mycophenolate mofetil immediate release tablets.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3084/version/1

Site-Specific Modification Of Proteins Mediated By Transglutaminase
Provedor de dados: 17
Autores: Abhijeet Satwekar.
Transglutaminase (TGase) catalyzes an acyl transfer reaction between the [gamma]-carboxamide group of glutamine (Gln) and the [epsilon]-amino group of lysine (Lys) residues to form a stable amide bond. The TGase reaction can be used for bioconjugation of an amino-derivative of poly-ethylene glycol (PEG) to protein drugs, leading to PEGylated proteins that display increased bioactivity and stability. The procedure was shown to lead to site-specific bioconjugation of few proteins, thus offering a valid alternative to the chemical methods of PEGylation in current use (1). Moreover, TGase can be used for site-specifically labeling proteins with fluorescent groups at the level of Gln or Lys for diagnostic applications. The TGase attack is not entirely dependent...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6000/version/1

Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctane sulfonic acid congeners
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The gas and solution phase relative thermodynamic stabilities of the 89 perfluorooctane sulfonic acid (PFOS) congeners play an important role in assessing whether synthetic conditions for commercial mixtures are under thermodynamic or kinetic control, and in calculating various physico-chemical properties for these important industrial compounds and environmental contaminants. In the present study, 4,272 gas and solvent phase (water and n-octanol) calculations were conducted at various levels of semiempirical (PM6), density functional (B3LYP, B97D, PBE1PBE [PBE0], and M062X functionals with the 6-311++G(d,p) basis set), and second order Moller-Plesset perturbation (MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p)) theory and the SMD, IEFPCM-UFF, and CPCM implicit...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5353/version/1

Towards a model of non-equilibrium binding of a metal ion in a biological system
Provedor de dados: 17
Autores: James Beardmore; Christopher Exley.
We have used a systems biology approach to address the hitherto insoluble problem of the quantitative analysis of non-equilibrium binding of aqueous metal ions by competitive ligands in heterogeneous media. To-date, the relative proportions of different metal complexes in aqueous media have only been modelled at chemical equilibrium and there are no quantitative analyses of the approach to equilibrium1. While these models have improved our understanding of how metals are used in biological systems they cannot account for the influence of kinetic factors in metal binding, transport and fate2. Here we have modelled the binding of aluminium in blood serum by the iron transport protein transferrin (Tf) as it is widely accepted that the biological fate of this...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2025/version/1

Chloroplast and Cell Imaging at Submicron Resolution by Two-Photon Excitation
Provedor de dados: 17
Autores: I C. Baianu.
Novel, two-photon NIR excitation fluorescence correlation microspectroscopy tests and preliminary results were presented in this article with submicron resolution for concentrated suspensions of functional cells and chloroplast membranes. Related developments of these technique involve applications of Fluorescence Cross-Correlation Spectroscopy (FCCS) detection to monitoring: &amp;#xd;&amp;#xa;DNA- telomerase interactions, DNA hybridization kinetics, ligand-receptor interactions, and HIV-HBV testing. &amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Bioinformatics; Plant Biology; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7116/version/1

Cancer Clinical Trials Optimization and Pharmacogenomics
Provedor de dados: 17
Autores: I. C. Baianu.
A critical overview of recent clinical trials in cancer is presented focused on signaling pathways blockers or inhibitors with a view to developing successful clinical trials employing personalized cancer therapies. Rational, pharmacogenomic strategies in cancer trials should be adopted that include specific molecular targeting based on adequate data for, and detailed modeling of, cancer cell genomes, modifications of cancer signaling pathways and epigenetic mechanisms. Novel translational oncogenomics research is rapidly expanding through the application of highly sensitive and specific advanced technology, research findings and computational tools and complex models to both pharmaceutical and clinical problems. Multiple sample analyses from several...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Pharmacology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7046/version/1

A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase enthalpies of formation at 298.15 and 1 atm (&amp;#x394;~f~H~(g),298K~) were calculated using the atomization approach at the G4MP2 composite method level of theory for 86 polyaromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons. Where available, good agreement with prior experimental data and/or high level theoretical estimates was obtained. Linear regressions between semiempirical MNDO, MNDO-d, AM1, PM3, RM1, and PM6 estimated &amp;#x394;~f~H~(g),298K~ and the corresponding G4MP2 values were employed to obtain G4MP2 corrected semiempirical &amp;#x394;~f~H~(g),298K~ for a suite of 156 C~11~ through C~42~ unsaturated hydrocarbons and PAHs.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6450/version/1

First Hematological Signals of Latent Anemia to Aging Population
Provedor de dados: 17
Autores: Aurelian Udristioiu.
Anemia is an independent risk factor for morbidity and mortality in an array of disorders common to seniors including cancer, renal diseases and heart diseases.  The aim of this study was to identify the first hematological signals of latent anemia to aging population using as screening the hematological aspects of cells from peripheral blood and additional tests, establishing the etiology of anemia in the elderly.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;_Method_: Additional to level of hemoglobin(HGB) and hematocrit (HCT) have been included Hematological Indexes( MCV, HCV,  MCHC ), red cell distribution width,(RDW), reticulocyte count (RET),  serum iron (SI), total  iron binding capacity,(TIBC), transferrin saturation index, (TSI), serum ferritin( SF), on an...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3285/version/1

Opposite effects of two zinc(II) dithiocarbamates on NF-kB pathway
Provedor de dados: 17
Autores: Boris Cvek; Zdenek Dvorak; Jan Taraba; Lukas Muller; Radim Vrzal; Jitka Ulrichova.
Inhibiting nuclear factor-kappaB (NF-kB) activation in anticancer and antiinflammatory therapy is of topical interest. Current research in molecular biology has dramatically advanced in the understanding of the cellular events involved in NF-kB induction. Dithiocarbamates, in particular diethyldithiocarbamate and pyrrolidinedithiocarbamate, have been known and widely used as strong inhibitors of NF-kB signaling pathway for more than ten years. Their activity is frequently thought to be due to chelating of zinc or copper present in serum supplemented in the culture medium. Zinc(II) diethyldithiocarbamate (Et2Zn) and zinc(II) dibenzyldithiocarbamate (Bz2Zn) were prepared by direct synthesis in aqueous millieu. They were structurally characterized by X-ray...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2007
URL: http://precedings.nature.com/documents/735/version/1

Accuracy of computational solvation free energies for neutral and ionic compounds: Dependence on level of theory and solvent model
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas to aqueous phase standard state (1 atm to 1 mol/L; 298.15 K) free energies of solvation ([DELTA]G^o^~solv~) were calculated for a range of neutral and ionic inorganic and organic compounds using various levels and combinations of Hartree-Fock and density functional theory (DFT) and composite methods (CBS-Q//B3, G4MP2, and G4) with the IEFPCM-UFF, CPCM, and SMD solvation models in Gaussian 09 (G09). For a subset of highly polar and generally polyfunctional neutral organic compounds previously identified as problematic for prior solvation models, we find significantly reduced [DELTA]G^o^~solv~ errors using the revised solvent models in G09. The use of composite methods for these compounds also substantially reduces their apparent [DELTA]G^o^~solv~...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4864/version/1

Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Vertical, well-to-well, and adiabatic ionization energies (IEs) and electron affinities (EAs) were calculated for the n=1-10 [n]acenes using a wide range of semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory model chemistries. None of the model chemistries examined were able to accurately predict the IEs or EAs for both short- through mid-length [n]acenes, as well as for extrapolations to the polymeric limit, when compared to available experimental and benchmark theoretical data. Provided a minimal basis set size is employed, basis set effects on predicted IEs and EAs are not significant relative to the choice of model chemistry. The poor IE/EA prediction performance for the parent [n]acenes likely extends...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6578/version/1

Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Theoretical investigations were conducted on the gas phase all-anti zigzag geometries of C~3~ through C~7~ perfluoro-n-alkanes and the perfluoro-n-octanoate anion using various semiempirical, density functional theory, and composite method approaches. The major theoretical methods are in agreement that the gas phase zigzag geometry of &amp;#x3e;=C~3~ perfluoro-n-alkyl chains is a transition state between the left and right handed helical/twisted global minima. For the C~3~ perfluoropropyl group, a slightly twisted (about 1 to 2 degree central F-C-C-F dihedral angle) near zigzag conformation exists as a global minimum, whereas helical global minima are obtained for C~4~ and longer perfluoroalkyl chains. The left to right handed helix inversion activation...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5061/version/1

Normalization and Matching of Chemical Compound Names
Provedor de dados: 17
Autores: Martin Golebiewski; Jasmin &amp;#x160;ari&amp;#x107;; Henriette Engelken; Meik Bittkowski; Ulrike Wittig; Wolfgang M&amp;#xfc;ller; Isabel Rojas.
The identification of a chemical compound solely based on its name requires comprehensive chemical knowledge and often extensive searches in chemical databases. However, it is crucial for the integration of biochemical data extracted from the literature, since many publications exclusively describe a compound by its name. We have developed an application which matches synonymic names of chemical compounds and thereby facilitates the bundling of corresponding data referring to the same compound.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The tool that we have developed is based on natural language processing (NLP) methods and applies rules to systematically normalize chemical compound names. Matching of synonymous names is achieved by comparison of the normalized...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3322/version/1

Molecular Models of DNA Structures and Dynamics: Principles, Techniques and Applications
Provedor de dados: 17
Autores: I. C. Baianu.
Molecular models of DNA structures are representations of the molecular geometry and topology of Deoxyribonucleic acid (DNA) molecules using one of several means, such as: closely packed spheres (CPK models) made of plastic, metal wires for &amp;#x27;skeletal models&amp;#x27;, graphic computations and animations by computers, artistic rendering, and so on, with the aim of simplifying and presenting the essential, physical and chemical, properties of DNA molecular structures either in vivo or in vitro. Computer molecular models also allow animations and molecular dynamics simulations that are very important for understanding how DNA functions in vivo.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Microbiology; Molecular Cell Biology; Bioinformatics; Plant Biology; Evolutionary Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/7075/version/1

Carbon Dioxide Splitting: A Summary of the Peer-Reviewed Scientific Literature
Provedor de dados: 17
Autores: Sierra Rayne.
Increasing concentrations of carbon dioxide (CO2) in the atmosphere have stimulated significant global research and development efforts regarding the reduction in CO2 emissions from all point and non-point sources. In addition to technologies that do not use carbon feedstocks or which capture and &amp;#x22;permanently&amp;#x22; store CO2 (i.e., sequestration), there is considerable worldwide interest among the academic, industrial, and government communities regarding methods for dissociating waste stream carbon dioxide molecules into their constituent carbon and oxygen (&amp;#x22;CO2 splitting&amp;#x22;) atoms as a final &amp;#x22;end-of-pipe&amp;#x22; treatment option. The splitting of carbon dioxide has also been actively discussed and researched in the...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1741/version/1

Food Physical Chemistry and Biophysical Chemistry
Provedor de dados: 17
Autores: I.C. Baianu.
Food Physical Chemistry is considered to be a branch of Food Chemistry^1,2^ concerned with the study of both physical and chemical interactions in foods in terms of physical and chemical principles applied to food systems, as well as the applications of physical/chemical techniques and instrumentation for the study of foods^3,4,5,6^.  This field encompasses the &amp;#x22;physiochemical principles of the reactions and conversions that occur during the manufacture, handling, and storage of foods&amp;#x22;^7^. Two rapidly growing, related areas are Food Biotechnology and Food Biophysical Chemistry.  &amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Microbiology; Molecular Cell Biology; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6573/version/1

Nanomaterials: Look at the Earth
Provedor de dados: 17
Autores: Siddhartha S. Mukhopadhyay.
Nanotechnology promises to be the greatest technological breakthrough in history, doing for our control of matter what computers did for our control of information. The origins of nanoscience can be traced to clay mineralogy and crystallography when it was discovered that clay minerals were crystalline and of micrometer size. The unit cell dimensions of clay minerals are in nanometer scale in all three axes (x, y, and z). The advantages of clays are: (i) their ordered arrangements, (ii) their large adsorption capacity, (iii) their shielding against sunlight (ultraviolet radiation), (iv) their ability to concentrate organic chemicals, and (v) their ability to serve as polymerization templates. Clay minerals in nanoforms played a catalytic role in the...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5809/version/1

Precise Atomic Structures of two Important Molecules in Biochemistry:
Provedor de dados: 17
Autores: Raji Heyrovska; Saraswathi Narayan; Lakshmi Atchison.
This work celebrates the &amp;#x201c;International Year of Chemistry &amp;#x2013; 2011&amp;#x201d;, by providing &amp;#x201c;for the first time&amp;#x201d;, the structures at the atomic level of two important molecules, namely, ascorbic acid and aspirin. Ascorbic acid, also known as vitamin C, was discovered as a cure for scurvy which claimed many human lives and hence got its name. It is also supposed to be an antioxidant and to prevent flu. Aspirin is synthesized from salicylic acid and is widely used as a remedy for flu and has other medical uses such as saving the lives of cardiac patients as an anticoagulant of blood. The biochemistry and chemistry of both these compounds have been evolving for nearly a century ever since their discoveries. Here, the...
Tipo: Poster
Palavras-chave: Chemistry; Developmental Biology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/5966/version/1

Pharmacophore Modeling and Binding Analysis for targeting Mycobacterium tuberculosis MurC ligase
Provedor de dados: 17
Autores: Yogesh N; Jignesh P; Vivek K; C Gopi Mohan.
Despite the availability of effective chemotherapy and the moderately protective vaccine, new anti-Tuberculosis agents are urgently needed to decrease the global incidence of Tuberculosis (TB). The resumption of TB, mainly caused by the emergence of multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains and HIV epidemics, led to an increased need to understand the molecular mechanisms of drug action and drug resistance, which should provide significant insight into the development of newer compounds.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Based on this ground, computational studies of Mtb-MurC enzyme inhibition were carried out to find out novel lead molecules against the same.
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4163/version/1

Structures, enthalpies of formation, and ionization energies for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives: A G4MP2 theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation, and ionization energies (IEs) were calculated at the G4MP2 composite method level of theory for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives. Increasing nitrogen content increases the enthalpies of formation for the carbon-nitrogen, nitrogen-phosphorus, and silicon-nitrogen binary cubanes, with the opposite enthalpies of formation trend for increasing phosphorus content within the carbon-phosphorus, nitrogen-phosphorus, and silicon-phosphorus derivatives. Varying carbon/silicon content in the carbon-silicon cubanes results in no general trends for enthalpies of formation. Isomerization enthalpies within the homolog groups having more...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5154/version/1

Investigation of the Adsorption Characteristics of Antimony, Cadmium, and Lead by Nano- and Microparticle Titania
Provedor de dados: 17
Autores: Jared Zia; Dula Amarasiriwardena; Baoshan Xing.
The utilization of nanotechnology is expected to rise greatly within the next decade. The increasing ubiquity of nanotechnology, coupled with the fact that the toxicity of a nanomaterial is partially dependent on its adsorbed components, emphasizes the general importance, and environmental significance, of nanomaterial adsorption studies. Using nanoparticle titania (and microparticle titania for comparison), a series of adsorption experiments were performed. The antimony, lead, and cadmium adsorption capacity of nanoparticle titania was compared to that of microparticle titania. During a typical adsorption experiment, a known amount of nanomaterial was shaken with a solution containing a known concentration of antimony, lead, and cadmium. Following an...
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3698/version/1

Did nature also choose arsenic?
Provedor de dados: 17
Autores: Felisa Wolfe-Simon; Paul C. W. Davies; Ariel Anbar.
All known life requires phosphorus (P) in the form of inorganic phosphate (PO&amp;#x3c;sub&amp;#x3e;4&amp;#x3c;/sub&amp;#x3e;&amp;#x3c;sup&amp;#x3e;-&amp;#x3c;/sup&amp;#x3e; or P&amp;#x3c;sub&amp;#x3e;i&amp;#x3c;/sub&amp;#x3e;) and phosphate-containing organic molecules. P&amp;#x3c;sub&amp;#x3e;i&amp;#x3c;/sub&amp;#x3e; serves as the backbone of the nucleic acids that constitute genetic material and as the major repository of chemical energy for metabolism in polyphosphate bonds. Arsenic (As) lies directly below P on the periodic table and so the two elements share many chemical properties, although their chemistries are sufficiently dissimilar that As cannot directly replace P in modern biochemistry. Arsenic is toxic precisely because As and P are similar...
Tipo: Manuscript
Palavras-chave: Chemistry; Evolutionary Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1482/version/1

Reactivation of Limestone-Derived Sorbents using Hydration: Preliminary Results From a Fluidised Bed
Provedor de dados: 17
Autores: John Blamey; Paul S. Fennell; Denis R. Dugwell.
A simple method of CO~2~ capture is by using the calcium looping cycle. The calcium looping cycle uses CaCO~3~ as a CO~2~ carrier, via the reversible reaction CaO(s) + CO~2~(g) = CaCO~3~(s), to extract CO2 from the exhaust stream and provide a pure stream of CO~2~ suitable for sequestration. &amp;#xd;&amp;#xa;A problem associated with the technology is that the capacity of the sorbent to absorb CO~2~ reduces significantly with the number of cycles of carbonation and calcination. The energy penalty of the cycle is considerably increased by cycling unreacted sorbent: hydration of unreactive sorbent has emerged as a promising strategy of reducing this penalty by regenerating the reactivity of exhausted sorbent.&amp;#xd;&amp;#xa;A small atmospheric pressure...
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2630/version/1

Solvent Induced Disulfide Bond Formation in 2,5-dimercapto-1,3,4-thiadiazole
Provedor de dados: 17
Autores: Palanisamy Kalimuthu; Palraj Kalimuthu; S. Abraham John.
Disulfide bond formation is the decisive event in the protein folding to determine the conformation and stability of protein. To achieve this disulfide bond formation in vitro, we took 2,5-dimercapto-1,3,4-thiadiazole (DMcT) as a model compound. We found that disulfide bond formation takes place between two sulfhydryl groups of DMcT molecules in methanol. UV-Vis, FT-IR and mass spectroscopic as well as cyclic voltammetry were used to monitor the course of reaction. We proposed a mechanism for the solvent induced disulfide bond formation on the basis of the results we obtained.
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/734/version/1

The interplay of descriptor-based computational analysis with pharmacophore modeling builds the basis for a novel classification scheme for feruloyl esterases
Provedor de dados: 17
Autores: D.B.R.K. Gupta Udatha; Irene  Kouskoumvekaki; Lisbeth Olsson; Gianni  Panagiotou.
One of the most intriguing groups of enzymes, the feruloyl esterases (FAEs), is ubiquitous in both simple and complex organisms. FAEs have gained importance in biofuel, medicine and food industries due to their capability of acting on a large range of substrates for cleaving ester bonds and synthesizing high-added value molecules through esterification and transesterification reactions. During the past two decades extensive studies have been carried out on the production and partial characterization of FAEs from fungi, while much less is known about FAEs of bacterial or plant origin. Initial classification studies on FAEs were restricted on sequence similarity and substrate specificity on just four model substrates and considered only a handful of FAEs...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Bioinformatics; Evolutionary Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4762/version/1

Sustainability and Environmental Chemistry in Semi-Arid/Arid Regions: A Unique Research Opportunity with Global Implications
Provedor de dados: 17
Autores: Sierra Rayne.
Dr. Sierra Rayne will be speaking on the interplay of sustainability and environmental chemistry in semi-arid and arid regions worldwide. Drawing on his previous, current, and proposed research on organic and inorganic contaminants in aquatic systems, Dr. Rayne will illustrate the importance of multidisciplinary and interdisciplinary approaches towards tackling environmental problems. A key element of his work is looking at chemical dynamics in environmental matrices, and in particular, photochemically generated reactive intermediates and their impact on biological systems and net ecosystem functions. Semi-arid/arid regions also offer unique opportunities to focus on the role of photochemistry in the biogeochemical cycling of oxyanion-forming heavy metals...
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/689/version/1

Carbon-driven Chemical Interactions between Alumina and Iron: A possible reaction pathway in Earth&amp;#x27;s interior
Provedor de dados: 17
Autores: Rita Khanna; Mohammad Ikram-ul Haq; Veena Sahajwalla.
Seismological and geochemical observations have revealed a complex structure for the earth&amp;#x27;s core-mantle boundary (CMB) region, with lateral and chemical heterogeneities. The presence of higher than expected concentrations of siderophile elements (Ni, Co, Pt etc) in the earth&amp;#x27;s mantle, iron enrichment of the lower mantle relative to the upper mantle, and a possible carbon flux from the core suggest the possibility of continual long-term exchange of materials between the core and the mantle. The chemical interactions of molten iron with complex mantle oxides and diffusion have been postulated as key mechanisms. A number of studies have been carried out on the reduction reactions taking into account the extreme conditions of...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2336/version/1

Genome Replikin Count Predicts Increased Infectivity/Lethality of Viruses
Provedor de dados: 17
Autores: Samuel Bogoch; Elenore S. Bogoch.
The genomes of all groups of viruses whose sequences are listed on Pubmed, specimens since 1918, analyzed by a software from Bioradar UK Ltd., contain Replikins which range in concentration from a Replikin Count (number of Replikins per 100 amino acids) of less than 1 to 30 (see accompanying communications for higher Counts in tuberculosis, malaria, and cancer, associated with higher lethality). Counts of less than 4.0 were found in &amp;#x2018;resting&amp;#x2019; virus states; Counts greater than 4.0, found to be associated with rapid replication, were found invariably to accompany or to predict virus outbreaks, by as much as two years, in viral hosts examined from salmon, to birds, to livestock, to humans. X-ray diffraction showed Replikins to be on the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Immunology; Microbiology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7144/version/1

Persistence of Edge-State in Stacked Graphene and Nano-Graphene Materials
Provedor de dados: 17
Autores: Kikuo Harigaya.
Nano-carbon materials are investigated intensively. In this paper, the edge-state in nanographene materials with zigzag edges is studied theoretically. In particular, while the inter-layer interactions are considered, we prove that edge states exist at the energy of the Dirac point in the doubly stacked nanographene, and in the case of the infinitely-wide lower layer case. This property applies both for the A-B and A-C stackings.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3878/version/1

Ionic Liquid Mediated Dye Recovery from Aqueous Solution
Provedor de dados: 17
Autores: Shahnaz Qadri; Ashley Ganoe; Yousef Haik.
We describe a method to retrieve hazardous dye from aqueous solution that employs magnetic nanoparticles with strong affinity to dyes. Ionic liquids with stronger affinity to the magnetic particles promote up to 99% dye recovery.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2111/version/1

A Rate Distortion approach to protein symmetry
Provedor de dados: 17
Autores: Rodrick Wallace.
A spontaneous symmetry breaking argument is applied to the problem of protein folding, via a Rate Distortion analysis of the relation between genome coding and the final condensation of the protein molten globule. In the &amp;#x27;energy&amp;#x27; picture, the average distortion between codon message and protein structure, under constraints driven by evolutionary selection, serves as a temperature analog, so that low values limit the possible distribution of protein forms, producing the canonical folding funnel. A dual &amp;#x27;developmental&amp;#x27; perspective sees the rate distortion function itself as the temperature analog, and permits incorporation of chaperons or toxic exposures as catalysts, driving the system to different possible outcomes or...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4280/version/2

A Hyperstable Miniprotein: Additive Effects of D- and L-Ala Substitutions
Provedor de dados: 17
Autores: D. V. Williams; Bipasha Barua; Niels H. Andersen.
The effects of alanine substitutions in each helical segment of the structure, and Gly to D-Ala mutations at sites where glycines have positive phi angles in the Trp-cage miniprotein are reported. The effects of the stabilizing mutation were additive, yielding a 20-residue construct (Tm = 83^o^C). Gly to L-Ala substitutions were uniformly destabilizing ([DELTA][DELTA]G~F~ &amp;#x3e; 11 kJ/mol): the preference for a D-Ala can be as large as 16 kJ/mol. Glycine to D-Ala mutations are validated as a strategy for the design of hyperstable miniprotein scaffolds suitable for stereospecific pharmacophore display.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2074/version/1

Inhibition of Acid Phosphatase Enzyme Activity in the Presence of Noncrystalline Calcium Phosphate and Nanocrystalline Calcium Apatite: a Preliminary Study
Provedor de dados: 17
Autores: Yassen Pekounov.
_Background_&amp;#xd;&amp;#xa;Our bones are remodelled repeatedly throughout life. New and &amp;#x201c;healthy&amp;#x201d; bone tissue replaces the old one. It has been shown that the bone degrading cells, the osteoclasts, prefer old and fatigued bone. The young bone mineral, i.e. calcium apatite, is less crystalline than the mature one. Is it possible that the osteoclasts distinguish between relatively old and new bone via its mineral crystallinity?&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;_Methodology/Principal Findings_&amp;#xd;&amp;#xa;Acid phosphatase is an enzyme abundantly expressed by the osteoclasts during resorption and therefore used as a marker of the cells&amp;#x2019; activity. This study explores whether its enzymatic activity would be decreased in...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/3658/version/2

Nanoscience and Nano-Technology: Cracking Prodigal Farming
Provedor de dados: 17
Autores: Siddhartha S. Mukhopadhyay; Vir Rajinder  Parshad; Inderpreet S. Gill.
Nano-science coupled with nano-technology has emerged as possible cost-cutting measure to prodigal farming and environmental clean-up operations. It has ushered as a new interdisciplinary field by converging various science disciplines, and is highly relevant to agricultural and food systems.  Environmental Protection Agency of USA defined nanotechnology as the understanding and control of matter at dimensions of roughly 1-100 nm, where unique physical properties make novel applications possible. By this definition all soil-clays, many chemicals derived from soil organic matter (SOM), several soil microorganisms fall into this category. Apart from native soil-materials, many new nanotech products are entering into soil system, some of which are used for...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3203/version/1

Early Life Relict Feature in Peptide Mass Distribution
Provedor de dados: 17
Autores: Roman A. Zubarev; Konstantin Artemenko; Alexander  R. Zubarev; Corina Mayrhofer; Eva Y. M. Fung.
Molecular mass of a biomolecule is characterized in mass spectroscopy by the monoisitopic mass M~mono~ and the average isotopic mass M~av~. We found that peptide masses mapped on a plane made by two parameters derived from M~mono~ and M~av~ form a peculiar global feature in form of a band-gap 5-7 ppm wide stretching across the whole peptide galaxy, with a narrow (FWHM 0.2 ppm) line in the centre. The a priori probability of such a feature to emerge by chance is less than 1:100. Peptides contributing to the central line have elemental compositions following the rules S=0; Z = (2C - N - H)/2 =0, which nine out of 20 amino acid residues satisfy. The relative abundances of amino acids in the peptides contributing to the central line correlate with the...
Tipo: Manuscript
Palavras-chave: Chemistry; Evolutionary Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/2402/version/1

An OWL-DL Ontology for Classification of Lipids
Provedor de dados: 17
Autores: Hong-Sang Low; Christopher  J. O. Baker; Alexander Garcia; Markus R. Wenk.
Lipids can be systematically classified according to functional properties, structural features, biochemical origin or biological system. However Lipid nomenclature has yet to become a robust research tool since no rigorous definitions exist for membership of specific lipid classes. Lipids need to be defined in a manner that is systematic yet at the same time semantically explicit. We report on the reuse of existing lipid nomenclature, ontology describing chemical structure and the extension of the OWL-DL Lipid Ontology to support the classification of lipid molecules. We applied definitions, DL-axioms, to describe lipids classes and illustrate suitability of the ontology for the classification of Fatty Acyl lipids and Mycolic acids.
Tipo: Presentation
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3590/version/2

A sorites paradox in the conventional definition of amount of substance
Provedor de dados: 17
Autores: Nigel Wheatley.
The conventional definition of amount of substance _n_ is as a quantity proportional to number of entities _N_. This implies that n is discrete for small _N_ while _n_ is considered to be continuous at the macroscopic scale, leading to a sorites paradox. A practical criterion is proposed for distinguishing between amount of substance and number of entities, and the implications for the conventional definition of amount of substance are discussed.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5568/version/1

Use of semantic technologies for the development of a dynamic trajectories generator in a Semantic Chemistry eLearning platform
Provedor de dados: 17
Autores: Richard Huber; Kirsten Hantelmann; Alexandru Todor; Sebastian  Krebs; Ralf Heese; Adrian Paschke.
ChemgaPedia is a multimedia, webbased eLearning service platform that currently contains about 18.000 pages organized in 1.700 chapters covering the complete bachelor studies in chemistry and related topics of chemistry, pharmacy, and life sciences. The eLearning encyclopedia contains some 25.000 media objects and the eLearning platform provides services such as virtual and remote labs for experiments. With up to 350.000 users per month the platform is the most frequently used scientific educational service in the German spoken Internet. In this demo we show the benefit of mapping the static eLearning contents of ChemgaPedia to a Linked Data representation for Semantic Chemistry which allows for generating dynamic eLearning paths tailored to the semantic...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5407/version/1

An OWL-DL Ontology for Classification of Lipids
Provedor de dados: 17
Autores: Hong Sang Low; Christopher J. O. Baker; Alex Garcia; Markus R. Wenk.
Lipids can be systematically classified according to functional properties, structural features, biochemical origin or biological system. However Lipid nomenclature has yet to become a robust research tool since no rigorous definitions exist for membership of specific lipid classes. Lipids need to be defined in a manner that is systematic yet at the same time semantically explicit. We report on the reuse of existing lipid nomenclature, ontology describing chemical structure and the extension of the OWL-DL Lipid Ontology to support the classification of lipid molecules. We applied definitions, DL-axioms, to describe lipids classes and illustrate suitability of the ontology for the classification of Fatty Acyl lipids and Mycolic acids.
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3542/version/1

The Synthesis of Resveratrol (Thesis)
Provedor de dados: 17
Autores: Dustin Sprouse.
The purpose of this research experiment was to perform and improve the synthesis of resveratrol (CAS: 501-36-0). Resveratrol (trans-3,4&amp;#x27;,5-trihydroxystilbene), a natural polyphenolic, non-flavonoid antioxidant, is a phytoalexin found naturally in many plants. The compound was synthesized using the decarbonylative Heck reaction. The modified four-step reaction generated poor yields but the spectra indicate that the overall resveratrol compound was obtained. Several improvements were made to help increase yield.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4685/version/1

Edge states and possible magnetic states in nanographene and open-shell conjugated systems
Provedor de dados: 17
Autores: Kikuo Harigaya.
Nanocarbon materials are investigated intensively. In this paper, the edge-state in nanographene materials with zigzag edges is studied theoretically. In particular, while the inter-layer interactions are considered, we prove that edge states exist at the energy of the Dirac point in the doubly stacked nanographene, and in the case of the infinitely-wide lower layer case. This property applies both for the A-B and A-C stackings. We also study possible magnetic properties in fullerenes with defects and buckybowl molecules. When the number of lattice defects in C60 is even, we obtain magnetic and nonmagnetic solutions. The total energy of the nonmagnetic solution is lower than that of the magnetic solution. The occurrence of the localized spin is reduced for...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3880/version/1

Open Notebook Science - Falcipain-2 Preliminary Results
Provedor de dados: 17
Autores: Jean-Claude Bradley; Philip Rosenthal; Rajarshi Guha; Khalid Mirza; Jiri Gut.
This talk was presented by Jean-Claude Bradley at the American Chemical Society meeting in Philadelphia on August 20, 2008. An introduction to Open Notebook Science is presented followed by an illustration of how ONS can be used in drug discovery. New data relating to the anti-malarial activity of Ugi products on 2 falcipain-2 docking sites is detailed. The docking calculations were provided by Rajarshi Guha and the enzyme and in vitro assays on Plasmodium falciparum were provided by Phil Rosenthal and Jiri Gut. Most of the syntheses were carried out by Khalid Mirza in the Bradley group.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Screencast available at:...
Tipo: Presentation
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/2216/version/1

Soybean Composition Database from NIR, NMR and GC-MS Analyses- (v.3)
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng You; Jun Guo; Doina M. Costescu; V. I. Prisecaru.
This novel Soybean Composition Database from the AFC-NMR &amp;#x26; NIR Spectroscopy Facility of the College of ACES at the University of Illinois at Urbana includes more than 12,000 NIR measurements on soybeans from the International Soybean Germplasm Collection, such as those received from Peking at the National Soybean Collection.&amp;#xd;&amp;#xa;Excel files (.xls) of our novel spectroscopic data are currently available for all 80,000 + NIR and FT-NMR measurements; such data are made available from an ultra-fast and secure supercomputer server utilizing the current version of the Scientific-Linux OS-based software. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;A detailed account is also presented of our high-resolution nuclear magnetic resonance (HR-NMR) and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6201/version/3

Determination of Soybean Oil, Protein and Amino Acid Residues in Soybean Seeds by High Resolution Nuclear Magnetic Resonance (NMRS) and Near Infrared (NIRS)
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng  You; Doina Costescu; P R. Lozano; Valentin Prisecaru; Randall   L. Nelson.
A detailed account is presented of our high resolution nuclear magnetic resonance (HR-NMR) and near infrared (NIR) calibration models, methodologies and validation procedures, together with a large number of composition analyses for soybean seeds. NIR calibrations were developed based on both HR-NMR and analytical chemistry reference data for oil and twelve amino acid residues in mature soybeans and soybean embryos. This is our first report of HR-NMR determinations of amino acid profiles of proteins from whole soybean seeds, without protein extraction from the seed.  It was found that the best results for both oil and protein calibrations were obtained with a Partial Least Squares Regression (PLS-1) analysis of our extensive NIR spectral data, acquired...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Ecology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Plant Biology; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7053/version/1

Simulation of Two Dimensional Ultraviolet (2DUV) Spectroscopy of Amyloid Fibrils
Provedor de dados: 17
Autores: Jun Jiang; Darius Abramavicius; Cyril Falvo; Benjamin Bulheller; Jonathan Hirst; Shaul Mukamel.
Revealing the structure and aggregation mechanism of amyloid fibrils is essential for the treatment of over 20 diseases related to protein misfolding. Coherent two dimensional (2D) infrared spectroscopy is a novel tool that provides a wealth of new insight into the structure and dynamics of biomolecular systems. Recently developed ultrafast laser sources are extending multidimensional spectroscopy into the ultraviolet (UV), and this opens up new opportunities for probing fibrils. In a simulation study, we show that 2DUV spectra of the backbone of a 32-residue &amp;#x3b2;-amyloid (A&amp;#x3b2;(9-40)) fibril associated with Alzheimer&amp;#x27;s disease, and two intermediate prefibrillar structures carry characteristic signatures of fibril size and geometry...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4369/version/1

Structure-based design of novel pyrazoles as aurora kinase A inhibitors.
Provedor de dados: 17
Autores: Mohane Coumar; Paritosh Shukla; Ajay Kumar Dixit; Jiun-Shyang Leou; John T. A. Hsu; Su-Ying Wu; Hsing-Pang Hsieh.
Inhibition of Aurora kinase, a member of serine/threonine kinase involved in the regulation of cell division is emerging as a new molecular targeted cancer treatment option. Three isoforms of Aurora kinase, A, B and C are known. Both Aurora A and B are over expressed in many human cancers and are linked to chromosome instability, oncogenic transformation, tumour progression and development of chemoresistance. Inhibitors of Aurora kinase, regardless of their kinase specificity spectrum have shown to promote cancer cell death by induction of apoptosis and mitotic catastrophe. Based on the current success of Aurora kinase inhibitors in the development of kinase-based cancer therapy, we have initiated a structure-based virtual screening for the identification...
Tipo: Poster
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/2769/version/1

Steroidal anti inflammatory drug betamethasone significantly alters level of striatal dopamine in a rat model of Parkinson&amp;#x2019;s disease
Provedor de dados: 17
Autores: Mehdi Shafiee Ardestani; Hasan Mehrab; Amin Geravand; Nasir Mohajer; Mostafa Saffari.
Many scientific efforts have been well done to investigate the effects of anti inflammatory agents on the degenerative brain diseases such as Parkinson&amp;#x2019;s (PD) or Alzheimer&amp;#x2019;s disease and their affiliated sings. Previously we showed the effectiveness of steroids on rigidity of PD and in the study for further mechanistic investigation of that observation the microdialysis technique was employed to determine the striatal dopamine changes in parkinsonian rats after administration of betamethasone (0.12, 0.24 mg/kg) respectively. Our findings showed us the significant increase in the striatal dopaminergic neurotransmission (P&amp;#x3c;0.05) after administration of betamethasone comparing to the controls. These observations suggest a new...
Tipo: Manuscript
Palavras-chave: Chemistry; Immunology; Neuroscience; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/2330/version/1

A Rate Distortion approach to protein symmetry
Provedor de dados: 17
Autores: Rodrick Wallace.
A spontaneous symmetry breaking argument is applied to the problem of protein form, via a Rate Distortion analysis of the relation between genome coding and the final condensation of the protein &amp;#x27;molten globule&amp;#x27;. The Rate Distortion Function, under coding constraints, serves as a temperature analog, so that low values act to drive proteins to simple symmetries. The Rate Distortion Function itself is significantly constrained by the availability of metabolic free energy. This work extends Tlusty&amp;#x27;s (2007) elegant exploration of the evolution of the genetic code, suggesting that rate distortion considerations may play a critical role across a broad spectrum of molecular expressions of evolutionary process.
Tipo: Manuscript
Palavras-chave: Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Earth &amp; Environment; Evolutionary Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4280/version/1

Nanotechnology in Agriculture: Propagating, Perpetuating, and Protecting Life
Provedor de dados: 17
Autores: Siddhartha S. Mukhopadhyay.
Natural agricultural production is an open system, both energy and matters are exchanged freely in this system involving interactions of geosphere (especially pedosphere), biosphere, and atmosphere. Agriculture provides crops for food and industry, fiber, fuel, auto-fuel and drugs. On one hand it faces ever escalating food prices and farmer&amp;#x2019;s suicides, and on the other hand input use efficiency is low. Present agricultural practices have made harvests toxic, mother&amp;#x2019;s milk a poison, and breathing-air venom. In this background, nanotechnology brings new hope. Nanotechnology is an interdisciplinary venture-field that converge science, engineering, and agriculture and food systems into one. The Environmental Protection Agency of the US...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5808/version/1

Analysis of Human Spleen Contamination
Provedor de dados: 17
Autores: Martin Kopani; Martin Weis; Jan Jakubovsky.
Besides carbon, oxygen and nitrogen, numerous other elements and their compounds are significant in the body of humans and other animals. Accumulation of some elements and their compounds is recognized by clinical and biochemical evaluation. The physical-chemical properties and topical characteristics of elements in tissues may play a crucial role in evaluation their effect on human body. The ^57^Fe M&amp;#xf6;ssbauer measurement was used for evaluation of iron&amp;#x2013;oxide biomagnetic nanoparticles composition and properties. Absorption spectra of the powdered spleen recorded at 77K and 300K were measured and subsequently analyzed. From fitted data it is possible to obtain material composition as well as discuss the mean particle size (received from...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/1408/version/1

Molecular and nanostructural mechanisms of deformation, strength and toughness of spider silk fibrils
Provedor de dados: 17
Autores: Andrea Nova; Sinan Keten; Nicola Pugno; Alberto Redaelli; Markus  J. Buehler.
Spider silk is one of the strongest, most extensible and toughest biological materials known, exceeding the properties of many engineered materials including steel.  Silks feature a hierarchical architecture where highly organized, densely H-bonded beta-sheet nanocrystals are arranged within a semi-amorphous protein matrix consisting of 31-helices and beta-turn protein structures. By using a bottom-up molecular-based mesoscale model that bridges the scales from Angstroms to hundreds of nanometers, here we show that the specific combination of a crystalline phase and a semi-amorphous matrix is crucial for the unique properties of silks. Specifically, our results reveal that the superior mechanical properties of spider silk can be explained solely by...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4336/version/1

Exploring The Hidden Realms Of Global Biodiversity: Interesting Endophytic Yeast Flora From Floral Ovaries
Provedor de dados: 17
Autores: Nandkumar Kamat; Shweta S. Saudagar.
Soil is considered the ultimate reservoir of all the microbiota  and specifically the yeasts. However their association with different plant organs and at different developmental stages is not fully explored. Although about 1000 yeast species have been identified, exploration of various microhabitats such as plant storage organs, flowers, nectar, and tree sap is expected to yield a large number of novel species, including interesting endophytic yeasts(Carlos &amp;#x26; Gabor, 2006). Angiosperms are considered the most diverse group of the plant kingdom comprising of about 250,000 species (Kenrick, 1999). As part of an exhaustive exploration of yeasts associated with angiosperm flowers, specific attention was paid to floral ovaries to detect the presence of...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Ecology; Genetics &amp; Genomics; Microbiology; Plant Biology; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6268/version/1

Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
Provedor de dados: 17
Autores: Jean-Claude Bradley; Khalid Mirza; Kevin Owens; Tom Osborne; Antony Williams.
The Ugi reaction has proved to be a convenient way to quickly create diverse libraries of compounds. It involves the reaction of an amine, an aldehyde, a carboxylic acid and an isonitrile typically in methanol at room temperature. The Ugi reaction has often been used as a tool in the synthesis of pharmacologically active molecules. It has been observed that Ugi products sometimes precipitate in pure form from the reaction mixture. This is a very fortunate outcome since the reaction can then be easily scaled up without requiring costly purification procedures such as chromatography. It would be most beneficial to optimize the Ugi product yield as obtained directly from filtering the reaction mixture without further treatment. To this end we utilized a...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/2237/version/1

Reductive Biotransformation of Ethyl Acetoacetate: A Comparative Studies using Free and Immobilized Whole Yeast Cells
Provedor de dados: 17
Autores: Amit  R. Kumbhar; Vaibhav V.  Kulkarni; Madhav B. Pande; Sachin S. Laddha.
Bioreduction of ethyl acetoacetate with free and immobilized yeast whole cell was achieved by using water and sucrose combination. After detachment from immobilized beads under basic condition, the corresponding ethyl(S)-(+)-3-hydroxybutanoate was isolated with 98 to 100% yield. Immobilized beads of yeast whole cell were prepared at different temperature which affects the morphology and physiology of the beads for the diffusion of the enzyme, which shown the maximum conversion of the substrate to products as compared to the free yeast whole cell.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2087/version/1

Arrhenius&amp;#x27; theory of partial dissociation and hydration of electrolytes in solutions replaces existing activity concepts
Provedor de dados: 17
Autores: Raji Heyrovska.
The author shows that Arrhenius&amp;#x27;s theory of partial electrolytic dissociation was immaturely displaced about eight decades ago by the empirical concept of ionic activities and the assumption of complete dissociation of electrolytes at all concentrations. The latter brought the theory of electrolytes over the next decades into a complicated state without any physical significance. Therefore, the author started a systematic investigation of the available data and could completely restore the original theory of partial dissociation. Now solution properties can be easily understood and quantitatively explained in terms of absolute concentrations and volumes of ions and ion pairs and hydration.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6416/version/2

Comparative density functional theory study on the relative gas phase enthalpies and free energies of formation for the mono- through hepta-halogenated (X=F, Cl, Br) anthraquinones
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atmosphere) relative enthalpies and free energies of formation were calculated for all mono- through hepta-halogenated (X=F, Cl, Br) anthraquinone congeners using the B3LYP, BHandHLYP, M062X, PBE0, and B97D density functionals with the 6-311++G(d,p) basis set. All levels of theory yielded similar results with strong intra- and inter-method correlations for both the relative enthalpy and free energy values and the corresponding thermodynamic stability rank. Within each homolog group, the most thermodynamically stable isomers are those which maximize substitution at the lateral positions (2, 3, 7, and 8) versus the less stabilizing peri positions (1, 4, 6, and 9), while also minimizing destabilizing adjacent substitution...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5153/version/1

Screening of actinobacteria for antimicrobial activities by a modified &amp;#x22;Cross-Streak&amp;#x22; method
Provedor de dados: 17
Autores: Nandkumar Kamat; Sonashia Velho-Pereira.
New molecule discovery from natural sources, such as that of actinobacteria, has proved to be an interesting area in antibiotic research, as most of these antibiotics are difficult to synthesize. Out of 30 actinobacterial cultures screened for antimicrobial activity, 28 cultures were found to produce active products against various pathogenic microorganisms such as Gram-negative, Gram-positive bacteria and yeast, using a &amp;#x2018;modified cross streak method.&amp;#x27; The modified method helped in easy quantification of results and also in ruling out probable mutual antibiosis. 53%, 13% and 10% of tested actinobacterial strains belonging to Streptomyces, Micromonospora and Actinomadura genera, respectively, showed the ability of producing antimicrobial...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Immunology; Microbiology; Pharmacology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/6765/version/1

Thermal Carbon Dioxide Splitting: A Summary of the Peer-Reviewed Scientific Literature
Provedor de dados: 17
Autores: Sierra Rayne.
Increasing concentrations of carbon dioxide (CO~2~) in the atmosphere have stimulated significant global research and development efforts regarding the reduction in CO~2~ emissions from all point and non-point sources. In addition to technologies that do not use carbon feedstocks or which capture and &amp;#x22;permanently&amp;#x22; store CO~2~ (i.e., sequestration), there is considerable worldwide interest among the academic, industrial, and government communities regarding methods for dissociating waste stream carbon dioxide molecules into their constituent carbon and oxygen (&amp;#x22;CO~2~ splitting&amp;#x22;) atoms as a final &amp;#x22;end-of-pipe&amp;#x22; treatment option. The splitting of carbon dioxide has also been actively discussed and...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1741/version/2

Analysis of Nebivolol hydrochloride and Valsartan in Pharmaceutical Dosage Form by High Performance Thin Layer Chromatographic Method
Provedor de dados: 17
Autores: Shradhanjali Singh; Anil K. Singh; Shanti B. Mishra; Alok Mukerjee; Mrinalini C. Damle.
A simple, accurate and precise high performance thin layer chromatographic method has been developed for the estimation of Valsartan and Nebivolol hydrochloride simultaneously from a tablet dosage form. The method employed silica gel 60 F254 pre-coated plates as stationary phase and a mixture of Ethyl acetate: Methanol: Ammonia (6.5:2.5:0.5 %v/v/v) as mobile phase. Densitometric scanning was performed at 280 nm using a Camag TLC scanner 3. Beer&amp;#x2019;s law was obeyed in the concentration range of 800ng/spot-2400ng/spot for Nebivolol hydrochloride and 200ng/spot-1000ng/spot for Valsartan. The Retention factor for Nebivolol hydrochloride is 0.75 &amp;#xb1; 0.04 and is 0.27 &amp;#xb1; 0.01 for Valsartan . The method was validated as per ICH Guidelines,...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6134/version/1

The Evolution of Homochirality
Provedor de dados: 17
Autores: Rodrick Wallace.
It is possible to reconsider the origin of biological homochirality in a novel way by formally invoking the standard groupoid approach to stereochemistry in a thermodynamic context that generalizes Landau&amp;#x27;s spontaneous symmetry breaking arguments. On Earth, limited metabolic free energy may have served as a low temperature analog to &amp;#x27;freeze&amp;#x27; the system in the lowest energy state, i.e., the set of simplest homochiral transitive groupoids representing reproductive chemistries. These engaged in a Darwinian competition until a single configuration survived. Subsequent path dependent evolutionary process locked in this initial condition, in spite of increases in available metabolic free energy. Astrobiological outcomes, given higher...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Molecular Cell Biology; Earth &amp; Environment; Evolutionary Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/3902/version/2

Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids: Non-helical conformation acidity constants for n-perfluorooctanoic acid (n-PFOA)
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
A molecular mechanics force field method (MMFF94) systematic rotor conformational search was conducted on the well known environmental contaminant n-perfluorooctanoic acid (n-PFOA). The  MMFF94 conformational search yielded 2915 separate low- through high-energy conformers of n-PFOA. Ranking of these structures gave the 94 lowest MMFF94 energy conformations that were subjected to subsequent density functional theory (DFT) computational investigations at the B3LYP/6-311++G(d,p) level of theory. Application of a thermodynamic cycle approach, coupled with aqueous and gas phase DFT calculations on the molecular and anionic forms for each of the 94 lowest energy n-PFOA conformers, gave estimated acidity constants (pK~a~ values) for a final converged set of...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3837/version/1

Systems Pharmacology
Provedor de dados: 17
Autores: Ravi Iyengar.
The slides are from a presentation given by Professor Ravi Iyengar from Mount Sinai School of Medicine at the Drug Forum Meeting #9 that took place in Washington, DC on February 20-21, 2008. The slides describe two projects: one that was published last year, and the other unpublished. These projects used network analysis to explore the relationships between FDA approved drugs and a human protein-protein interaction network.
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Pharmacology; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1749/version/1

Structures at the Atomic Level of Cobalt, Zinc and Lead Niobates
Provedor de dados: 17
Autores: Raji Heyrovska.
The author has found in recent years that bond lengths are exact sums of the radii of adjacent atoms and or ions, where the ions have Golden ratio based radii. This work was prompted by the exciting observation last year of the Golden ratio in the magnetic properties of cobalt niobate. It is shown here that in cobalt and zinc niobates, cobalt, zinc and oxygen ions have Golden ratio based ionic radii, whereas in lead niobate, all atoms have covalent radii. Also, the angles at the single bond oxygen anion and atom are close to 1080, as in a pentagon.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6059/version/1

Water soluble carbon nanotubes affect growth of the common gram (Cicer arietinum)
Provedor de dados: 17
Autores: Shweta Tripathi; Sumit Kumar Sonkar; Abhishek Kumar; M.Y. Khan; Sabyasachi  Sarkar.
Multi-walled Carbon nanotube, its role and implications in biological systems are currently under evaluation and became interesting for many researchers primarily working on the interface of chemistry, physics and biology.  However, concerns about the potential toxicity of multi-walled carbon nanotubes have been raised. To carry such affords, herein we investigate the effects of carboxylic acid functionalized water soluble carbon nanotube (wsCNT) on the growth of gram Cicer arietinum plant. The growth of gram plants was observed with and without the presence of wsCNT to demonstrate that carboxylated functionalized multi-walled carbon nanotubes showed better growth and under more wsCNT, the growth was enhanced without showing apparent toxicity. Although...
Tipo: Manuscript
Palavras-chave: Chemistry; Plant Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/4056/version/1

Estimated carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Aroma compounds in the Flavornet database were screened for potentially hydrolyzable carboxylic acid ester functionalities. Of the 738 aroma compounds listed in this database, 140 molecules contain carboxylic acid ester groups that may be amenable to hydrolysis in various food and beverage products.  Acid- (k~A~) and base- (k~B~) catalyzed and neutral (k~N~) hydrolysis rate constants in pure water at 25&amp;#xb0;C were estimated for these aroma compounds. Where available, good agreement between theoretical and experimental hydrolytic half-lives was obtained at various pH values. Wide ranges and broad frequency distributions for k~A~, k~B~, and k~N~ are expected among the various hydrolyzable aroma compounds, with estimated k~A~ ranging from...
Tipo: Manuscript
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6471/version/1

On the Doubly hydrogen bonded dimer of 7-azaindole (0.1 M) as a model for DNA base pairs in acetonitrile solutions at rt
Provedor de dados: 17
Autores: Javier Catalan.
Multiple H-bonded base-pairing as a fundamental element of DNA structure was first described by Watson and Crick using stable keto tautomer forms. In their analysis, they considered the possibility of mutations via tautomeric proton transfer shifts. Among other phenomena, such shifts can be caused by electronic excitation; for example, anomalous adenine-cytosine pairing may be a result of two-proton phototautomerism. One suitable model base pair for two-proton translocating tautomerization is the C2h dimer of 7-azaindole (7AI) proposed by Taylor et al. in 1969. The most salient contribu&amp;#xac;tion of their work was that the double proton transfer in such a dimer occurs in a concerted manner. After the strong controversy raised in 1995 by the proposal of...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1926/version/1

NIR Calibrations for Soybean Seeds and Soy Food Composition Analysis: Total Carbohydrates, Oil, Proteins and Water Contents
Provedor de dados: 17
Autores: I. C. Baianu; Jun Guo.
Conventional chemical analysis techniques are expensive, time consuming, and often destructive. The non-invasive Near Infrared (NIR) technology was introduced over the last decades for wide-scale, inexpensive chemical analysis of food and crop seed composition (see Williams and Norris, 1987; Wilcox and Cavins, 1995; Buning and Diller, 2000 for reviews of the NIR technique development stage prior to 1998, when Diode Arrays were introduced to NIR). NIR spectroscopic measurements obey Lambert and Beer&amp;#x2019;s law, and quantitative measurements can be successfully made with high speed and ease of operation. NIR has been used in a great variety of food applications. General applications of products analyzed come from all sectors of the food industry...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Pharmacology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6611/version/1

Hypothetical Allotropes of Carbon Built from 1,4-Cyclohexadiene Rings
Provedor de dados: 17
Autores: Michael J. Bucknum.
Disclosure Document #337,466 filed with the U.S. Patent &amp;#x26; Trademark Office on August 23, 1993 describes, for the first time in the published literature, certain hypothetical constructions known as 3-,4-connected networks built from 1,4-cyclohexadiene rings, as allotropes of carbon and binaries. These hypothetical structures include an allotrope of carbon of tetragonal symmetry (space group P4(2)/mmc) built entirely from 1,4-cyclohexadiene rings and called glitter, and an allotrope of carbon of orthorhombic symmetry (space group Pmmm) built entirely from 1,4-cyclohexadiene rings, as well, and given another name.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1530/version/1

Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids: Chain helicity
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Semiempirical, ab initio, and density functional theory (DFT) studies were conducted on a homologous series of straight chain perfluoroalkyl carboxylic acids (PFCAs) ranging in chain length from C~1~ (trifluoroacetic acid; TFA) to C~9~ (perfluorodecanoic acid). Regardless of perfluoroalkyl chain length and computational method and level employed, no significant change in the electrostatic or steric characteristics of the carboxylate head group was found between C~2~ and C~9~. Application of a thermodynamic cycle to calculations at the B3LYP/6-311++G(3df,2p) level provided an accurate prediction of the experimental monomeric pK~a~ for TFA. At this &amp;#x2013; and similar &amp;#x2013; levels of theory, monomeric pK~a~ values of longer straight chain PFCAs...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3829/version/1

Successful use of axonal transport for drug delivery by synthetic molecular vehicles
Provedor de dados: 17
Autores: Aaron G. Filler; Garth Whiteside; Mark Bacon; Martyn Frederickson; Franklyn A. Howe; Miri K. Rabinowitz; Alan J. Sokoloff; Terrence Deacon; Chris Abell; Raj Munglani; John R. Griffiths; B. Anthony Bell; Andrew Lever.
We report the use of axonal transport to achieve intraneural drug delivery. We constructed a novel tripartite complex of an axonal transport facilitator conjugated to a linker molecule bearing up to a hundred reversibly attached drug molecules. The complex efficiently enters nerve terminals after intramuscular or intradermal administration and travels within axonal processes to neuron cell bodies. The tripartite agent provided 100-fold amplification of saturable neural uptake events, delivering multiple drug molecules per complex. _In vivo_, analgesic drug delivery to systemic and to non-targeted neural tissues was greatly reduced compared to existing routes of administration, thus exemplifying the possibility of specific nerve root targeting and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Molecular Cell Biology; Neuroscience; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/2164/version/1

The concentration of homocysteine-derived disulfides in human coronary artery
Provedor de dados: 17
Autores: Mauro Iuliano; Gaetano De Tommaso; Liberato Ciavatta; Raffaele Ragone.
*Background* &amp;#xd;&amp;#xa;Based on previous findings, we have estimated that, in injured coronary artery tissue, the low molecular weight disulfides homocystine and cysteine-homocysteine, otherwise identified as oxidized homocysteine equivalents (OHcyE), may achieve a total concentration that is higher than the aqueous solubility of homocystine at room temperature. In order to verify whether or not OHcyE could reach their saturation limit in the vascular tissue, we have measured the solubility of homocystine in physiological-like condition.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;*Materials and methods* &amp;#xd;&amp;#xa;The solubility of homocystine has been measured in aqueous sodium chloride solutions at 37 &amp;#xb0;C by differential pulse polarography...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2007
URL: http://precedings.nature.com/documents/1436/version/1

Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and SMD solvation models. At both levels of theory with all solvation models, absolute log D~ow~ calculated for the straight chain C~1~ through C~7~ PFSAs display a substantial negative bias against available experimental data and expected trends by several log units. However, the SMD solvation model achieves accurate relative log D~ow~ accuracy, yielding fragmental contributions of a -CF~2~- group towards the log D~ow~ of 0.51+/-0.02 to 0.54+/-0.01 units (-3.0+/-0.1 to -3.1+/-0.1 kJ/mol), in good agreement...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5103/version/1

Detection of Metabolites by Proton Ex Vivo NMR, in Vivo MR Spectroscopy Peaks and Tissue Content Analysis: Biochemical-Magnetic Resonance Correlation: Preliminary Results
Provedor de dados: 17
Autores: Rakesh Sharma; Madan Rehani; Arun Agrawala.
*Aim*: Metabolite concentrations by in vivo magnetic resonance spectroscopy and ex vivo NMR spectroscopy were compared with excised normal human tissue relaxation times and tissue homogenate contents.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;*Hypothesis*: Biochemical analysis combined with NMR and MR spectroscopy defines better tissue analysis.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;*Materials and Methods*: Metabolites were measured using peak area, amplitude and molecular weights of metabolites in the reference solutions. In normal brain and heart autopsy, muscle and liver biopsy tissue ex vivo NMR peaks and spin-lattice (T1) and spin-spin (T2) relaxation times, were compared with diseased tissue NMR data in meningioma brain, myocardial infarct heart,...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/4121/version/1

Structural and functional glycosphingolipidomics by glycoblotting with aminooxy-functionalized gold nanoparticle
Provedor de dados: 17
Autores: Noriko Nagahori; Midori Abe; Shin-Ichiro Nishimura.
Glycosphingolipids (GSLs) synthesized in Golgi apparatus by sequential transfer of sugar residues to a ceramide lipid anchor are ubiquitously distributing on vertebrate plasma membranes. Standardized method allowing for high throughput structural profiling and functional characterization of living cell surface GSLs is of growing importance because they function as crucial signal transduction molecules in various processes of dynamic cellular recognitions. However, methods are not available for amplification of GSLs, while the genomic scale PCR amplification permits large-scale mammalian proteomic analysis.&amp;#x3000;Here we communicate such an approach to a novel &amp;#x22;omics&amp;#x22;, namely glycosphingolipidomics based on the glycoblotting method....
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2034/version/1

GO faster ChEBI with Reasonable Biochemistry
Provedor de dados: 17
Autores: Duncan Hull.
Chemical Entities of Biological Interest (ChEBI) is a database and ontology that represents biochemical knowledge about small molecules. Recent changes to the ontology have created new opportunities for automated reasoning with description logic, that have not previously been fully exploited in Chemistry. These changes open up the possibility of building an improved chemical semantic web, by making more use of necessary and sufficient conditions, allowing reasoning about chemical structure, highlighting ambiguous inconsistencies and improving alignment with the Gene Ontology (GO). This paper briefly discusses some of the problems with reasoning over the current version of ChEBI, to tackle these issues, and their potential solutions.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/2329/version/1

A Bacterial Enzyme Catalyzing Double Reduction of a &amp;#x3b2;,&amp;#x3b4;-Diketo Ester with Unprecedented Stereoselectivity
Provedor de dados: 17
Autores: Xuri Wu; Nan Liu; Yunmian He; Yijun Chen.
Various ketoreductases exclusively participate in all common biological events, and they are a class of important biocatalysts for the production of chiral alcohols. While many types of ketoreductase have been extensively studied and their functions, properties and utilities have been well known, the capability of stereoselectively reducing two carbonyl groups in the same diketohexanoate ester molecule to form a dihydroxy product by a single ketoreductase has not been evidently characterized. Here we show that a unique and novel enzyme, diketoreductase, was cloned from Acinetobacter baylyi, heterogeneously expressed in _Escherichia coli_ and purified to homogeneity. The diketoreductase is up to 78% homologous to bacterial 3-hydroxyacyl coenzyme-A...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Microbiology.
Ano: 2008
URL: http://precedings.nature.com/documents/1697/version/1

Development of Novel Calibrations for FT-NIR Analysis of Protein, Oil, Carbohydrates and Isoflavones in Foods
Provedor de dados: 17
Autores: I Baianu; Jun Guo.
The development of calibration methodology for novel FT-NIRS analysis of soybean-based foods is presented together with high-precision NIRS spectra and composition measurements in terms of proteins, oil and carbohydrates in soybean-based foods/soy foods.&amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Pharmacology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6317/version/1

Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The KOWWIN and ALOGPS octanol-water partition coefficient (K~ow~) estimation software programs were compared for their capacity to accurately predict log K~ow~ values of 1545 organic compounds on the publicly available Domestic Substances List (DSL) from Environment Canada for which experimental data is available. Approximately equivalent log K~ow~ error statistics were observed between KOWWIN and ALOGPS against available experimental data. Substantial predictive differences were observed between the two programs for 6529 compounds not having experimental K~ow~ data on the Canadian DSL. Predictive differences of up to 40 log K~ow~ units were found between KOWWIN and ALOGPS, and in some cases, the discrepancies were sufficiently large that strongly opposing...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/3882/version/2

Side effect profile prediction - Tackling Big Pharma&amp;#x27;s worst nightmare at an early stage
Provedor de dados: 17
Autores: Josef Scheiber.
This talk presents a method that predicts adverse side effects for molecules based on the chemical structure only. Also, targets for the compounds are predicted. Therefore it becomes possible to link a certain side effect to the interaction with a certain target through molecular space. Examples are given in the talk.
Tipo: Presentation
Palavras-chave: Chemistry; Pharmacology; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/1239/version/1

Review of the Carbon Dioxide Splitting Patent Literature
Provedor de dados: 17
Autores: Sierra Rayne.
Increasing concentrations of carbon dioxide in the atmosphere have stimulated significant global research and development efforts regarding the reduction in emissions from all point and non-point sources. In addition to technologies that do not use carbon feedstocks or which capture and &amp;#x22;permanently&amp;#x22; store carbon dioxide (i.e., sequestration), there is considerable worldwide interest for dissociating waste stream carbon dioxide molecules into their constituent carbon and oxygen atoms (&amp;#x22;CO2 splitting&amp;#x22;) as a final &amp;#x22;end-of-pipe&amp;#x22; treatment option. This document presents a review of on-point issued and applied for patents in the field of carbon dioxide splitting. The findings suggest patents in this area...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1739/version/1

Gas phase hydration, bond dissociation enthalpies, and acidity of aldehydes: A CBS-Q//B3, G4MP2, and G4 theoretical study of substituent effects
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
CBS-Q//B3, G4MP2, and G4 composite method calculations were used to estimate gas phase standard state (298.15 K, 1 atm) free energies of hydration (&amp;#x394;~hydr~G&amp;#xb0;~(g)~), hydration equilibrium constants (log K~hydr,(g)~), bond dissociation enthalpies (BDEs), and enthalpies (&amp;#x394;~d~H&amp;#xb0;~(g)~) and free energies (&amp;#x394;~d~G&amp;#xb0;~(g)~) of aldehydic proton acid dissociation for various substituted aldehydes with electron withdrawing and electron releasing groups. Good quality log K~hydr,(g)~ correlations with the Swain-Lupton resonance effect parameters R and R^+^ were found, allowing extension of the model to predict log K~hydr,(g)~ values for 487 substituted aldehydes having available R-values and 108 substituted aldehydes...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5084/version/1

Prehistoric psychotropic consumption in Andean Chilean mummies
Provedor de dados: 17
Autores: Juan P. Ogalde; Bernardo T. Arriaza; Elia Soto.
Hallucinogenic plants are often regarded as the main source of psychoactive drugs in antiquity to reach deep altered states of consciousness^1,2^. Many researchers believe this was particularly true during the Tiwanaku empire expansion, circa (500-1000 A.D.), along the Atacama Desert of Chile. Highly decorated snuffing tablets and tubes are often found as grave goods during this period^3,4,5,6,7,8^. Until now the type of drugs consumed in this paraphernalia has been unclear. From the modern city of Arica, naturally mummified human bodies with abundant hair provided a unique opportunity to test for hallucinogenic plants consumed in Andean prehistory. Analysis by gas chromatography and mass spectrometry demonstrated the presence of harmine. The...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2007
URL: http://precedings.nature.com/documents/1368/version/1

Genomic Replikin Count Predicts Increased Lethality of Malaria
Provedor de dados: 17
Autores: Samuel Bogoch; Elenore S. Bogoch.
Genomic Replikin Counts predict both the increase and the decrease of lethality of malaria
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Immunology; Microbiology; Molecular Cell Biology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7142/version/1

Epitopes in ChEBI - A Collaboration with the IEDB
Provedor de dados: 17
Autores: Zara Josephs; Marcus Ennis; Steve Turner; Gareth Owen; Bjoern Peters; Randi Vita; Christoph Steinbeck.
*ChEBI background:* Chemical Entities of Biological Interest (ChEBI) is a curated database of small chemical entities important in biosystems. As well as a description of entities, it provides a semantically rich knowledge base; and an internal hierarchy that organises the entities by their molecular structure types and potential r&amp;#xf4;les.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;*The ChEBI-IEDB collaboration:* The Immune Epitope and Analysis Resource (IEDB) is a project supported by contract from the National Institute of Allergy and Infectious Diseases (NIAID). Its goal is to make epitope-related data on infectious diseases and immune disorders freely available to researchers worldwide. In June 2009, ChEBI began working with the IEDB on a project aimed...
Tipo: Poster
Palavras-chave: Chemistry; Immunology; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/5094/version/1

A Meteorite Ablation Debris: Testing and Analysis
Provedor de dados: 17
Autores: Saheeb Ahmed Kayani.
In this research report, X-ray diffraction (XRD) and X-ray fluorescence (XRF) spectrometry have been used to determine the mineralogical and elemental composition of a stone sample recovered from a location near village Lehri in district Jhelum, Pakistan. The test data is compared with previous findings (as reported in literature and included in references) to identify this sample stone as part of a prehistoric meteorite ablation debris.&amp;#xd;&amp;#xa;Further to this, carbon content of a specimen of the meteorite debris has been determined through combustion analysis. This carbon abundance has been compared with carbon wt% value of a certain type of meteorites to establish the origin and nature of the parent body of this particular meteorite debris.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5450/version/1

Genetic incorporation of D-Lysine into diketoreductase in Escherichia coli cells
Provedor de dados: 17
Autores: Zhi Zhi Liu; Xin Yang; Denghuan Yi; Shuzhen Wang; Yijun Chen.
D-Lysine has been genetically introduced into diketoreductase in E. coli cells by utilization of an orthogonal Ph tRNA /Lysyl-tRNA synthetase pair. This is the first report on the genetic incoporation of D-amino acids into proteins, which may be generally applicable to a wide variety of applications.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Microbiology; Molecular Cell Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/6777/version/1

Decoding the Design Principles of Amino Acids and the Chemical Logic of Protein Sequences
Provedor de dados: 17
Autores: B. Jayaram.
That only 20 amino acids occur naturally accounting for the structural and functional diversity of proteins remains a mystery. We show here that this is a consequence of the action of a symmetry group, identify the presence of hydrogen bond donor groups, presence of sp3 hybridized [gamma] carbons, absence of [delta] carbons and linearity as properties central to side chain design and quantify the chemical logic of protein sequences.
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/2135/version/1

Compressibility of Calcium Nitride to 137 Kb
Provedor de dados: 17
Autores: Michael  J. Bucknum.
A compressibility study was carried out of calcium nitride using a powdered sample in a diamond anvil cell with a Debeye-Scherrer camera at Cornell High Energy Synchrotron Source (CHESS) in 1992. This is the first such high pressure study of the equation of state of calcium nitride reported in the literature.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1771/version/3

Copper and other heavy metals in specialized crops and their effects on soil coenosis
Provedor de dados: 17
Autores: Anna Steindl; Thomas Strumpf; Frank Riepert.
The background of the project are claims of the EU regulation to generate reliable data considering the extent of copper contamination in soils of specialized crops in order to decide about copper restrictions in organic farming.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;2522 single soil samples were collected on 85 vineyard and 13 hop areas with different management histories. Samples were taken from sites presently under cultivation, formerly cultivated, and sites without anthropogenic copper contamination as control, indicating natural background values. In addition to Aqua Regia extraction for determining total copper contents, available plant copper content was analyzed in NH~4~NO~3~ extraction. Soil parameters such as pH-value, C/N ratio, soil type etc....
Tipo: Presentation
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5737/version/1

Discovery of multiple lead compounds as M2 inhibitors through the focused screening of a small primary amine library.
Provedor de dados: 17
Autores: Wenhui Hu; Shaogao Zeng; Chufang Li; Yanling Jie; Zhiyuan Li; Ling Chen.
The discovery of new anti-influenza drugs is urgent, particularly considering the recent threat of swine flu. In this study, the influenza virus M2 protein was expressed in HEK293 cells and shown to have selective ion channel activity for monovalent ions. The anti-influenza virus drug amantadine hydrochloride significantly attenuated the inward current induced by hyperpolarization of HEK293 cell membranes. Although adamantine derivatives are the only M2 drugs for influenza virus A, their use is limited in the US due to drug resistance. Here we report the discovery of multiple M2 inhibitor lead compounds that were rapidly generated through focused screening of a small primary amine library. The screen was designed using a scaffold-hopping strategy based on...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3688/version/1

Covalently bound substrate at the regulatory site triggers allosteric enzyme activation
Provedor de dados: 17
Autores: Steffen Kutter; Manfred Weiss; Georg Wille; Ralph Golbik; Michael Spinka; Stephan K&amp;#xf6;nig.
The mechanism by which the enzyme pyruvate decarboxylase from yeast is activated allosterically has been elucidated. A total of seven three-dimensional structures of the enzyme, of enzyme variants or of enzyme complexes form two yeast species (three of them reported here for the first time) provide detailed atomic resolution snapshots along the activation coordinate. The prime event is the covalent binding of the substrate pyruvate to the side chain of cysteine 221, thus forming a thiohemiketal. This reaction causes the shift of a neighbouring amino acid, which eventually leads to the rigidification of two otherwise flexible loops, where one of the loops provides two histidine residues necessary to complete the enzymatically competent active site...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1639/version/1

Failure of Abeta(1-40) amyloid fibrils under tensile loading
Provedor de dados: 17
Autores: Raffaella Paparcone; Markus J. Buehler.
Amyloid fibrils and plaques are detected in the brain tissue of patients affected by Alzheimer&amp;#x2019;s disease, but have also been found as part of normal physiological processes such as bacterial adhesion. Due to their highly organized structures, amyloid proteins have also been used for the development of novel nanomaterials, for a variety of applications including biomaterials for tissue engineering, nanolectronics, or optical devices. Past research on amyloid fibrils resulted in advances in identifying their mechanical properties, revealing a remarkable stiffness. However, the failure mechanism under tensile loading has not been elucidated yet, despite its importance for the understanding of key mechanical properties of amyloid fibrils and plaques...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Neuroscience; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/5174/version/1

Ultrasonicated synthesis of 1-(2-hydroxyaryl)-3-(pyrrolidin-1-yl)-prop-2-en-1-ones and their antimicrobial screening
Provedor de dados: 17
Autores: Sharad Shelke; Mahendra Sonawane; Bhausaheb Karale; Charnshing Gill.
Abstract: A facile synthesis of title compounds has been carried out under ultrasound irradiation. The main advantages of the present procedure are shorter reaction time and higher yield. Products have been characterized by IR, PMR, CMR, GCMS study and screened for their antimicrobial activity.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/2855/version/1

Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions, alkyl iodides, and sulfonamide groups
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Temperature dependent rate constants were estimated for the acid- and base-catalyzed and neutral hydrolysis reactions of perfluorinated telomer acrylates (FTAcrs) and phosphate esters (FTPEs), and the SN1 and SN2 hydrolysis reactions of fluorotelomer iodides (FTIs). Under some environmental conditions, hydrolysis of monomeric FTAcrs could be rapid (half-lives of several years in marine systems and as low as several days in some landfills) and represent a dominant portion of their overall degradation. Abiotic hydrolysis of monomeric FTAcrs may be a significant contributor to current environmental loadings of fluorotelomer alcohols (FTOHs) and perfluoroalkyl carboxylic acids (PFCAs). Polymeric FTAcrs are expected to be hydrolyzed more slowly, with estimated...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3728/version/1

Beautifying Data in the Real World
Provedor de dados: 17
Autores: Jean-Claude Bradley; Rajarshi Guha; Andrew Lang; Pierre Lindenbaum; Cameron Neylon; Antony Williams; Egon Willighagen.
This chapter from the O&amp;#x27;Reilly book &amp;#x22;Beautiful Data&amp;#x22; describes the use of Open Notebook Science to crowdsource solubility data.  The use of GoogleDocs, wikis, ChemSpider, RDF, the Chemistry Development Kit and Second Life is described.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4918/version/1

On the dimensionality of the Avogadro constant and the definition of the mole
Provedor de dados: 17
Autores: Nigel Wheatley.
There is a common misconception among educators, and even some metrologists, that the Avogadro constant _N_~A~ is (or should be) a pure number, and not a constant of dimension *N*^&amp;#x2013;1^ (where *N* is the dimension amount of substance). Amount of substance is measured, and has always been measured, as ratios of other physical quantities, and not in terms of a specified pure number of elementary entities. Hence the Avogadro constant has always been defined in terms of the unit of amount of substance, and not vice versa. The proposed redefinition of the mole in terms of a fixed value of the Avogadro constant would cause additional conceptual complexity for no metrological benefit.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5138/version/1

Biological Activities of Extracts from Sumac (Rhus spp.): A Review
Provedor de dados: 17
Autores: Sierra Rayne; Giuseppe Mazza.
Sumac is the common name for a genus (Rhus) that contains over 250 individual species of flowering plants in the family Anacardiaceae. These plants are found in temperate and tropical regions worldwide, often grow in areas of marginal agricultural capacity, and have a long history of use by indigenous peoples for medicinal and other uses. The research efforts on sumac extracts to date indicate a promising potential for this plant family to provide renewable bioproducts with the following reported desirable bioactivities: antifibrogenic, antifungal, antiinflammatory, antimalarial, antimicrobial, antimutagenic, antioxidant, antithrombin, antitumorigenic, antiviral, cytotoxic, hypoglycaemic, and leukopenic. As well, the bioactive components can be extracted...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Plant Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/631/version/1

The RNA Ontology (RNAO): An ontology for integrating RNA sequence and structure data
Provedor de dados: 17
Autores: Colin Batchelor; Thomas Bittner; Karen Eilbeck; Chris Mungall; Jane Richardson; Rob Knight; Jesse Stombaugh; Craig Zirbel; Eric Westhof; Neocles Leontis.
Biomedical Ontologies are intended to integrate diverse biomedical data to enable intelligent data-mining and facilitate translation of basic research into useful clinical knowledge. We present the first version of RNAO, an ontology for integrating RNA 3D structural, biochemical and sequence data. While each 3D data file depicts the structure of a specific molecule, such data have broader significance as representatives of classes of homologous molecules, which, while differing in sequence, generally share core structural features of functional importance. Thus, 3D structure data gain value by being linked to homologous sequences in genomic data and databases of sequence alignments. Likewise genomic data can increase in value by annotation of shared...
Tipo: Manuscript
Palavras-chave: Chemistry; Genetics &amp; Genomics; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3561/version/1

Trigohexagonite: A Rare Quaternary Stoichiometry Network
Provedor de dados: 17
Autores: Michael J. Bucknum; Bin Wen; Doletha M. E. Szebenyi; E.A. Castro.
A rare quaternary stoichiometry network of high hexagonal symmetry (P-6m2) is described. A set of hexagonal fractional crystallographic coordinates, for both an idealized network, and optimized boron and carbon allotropic realizations are described along with their band structures. Both should be metallic phases.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1650/version/1

Compressibility of Calcium Nitride to 137 Kb
Provedor de dados: 17
Autores: Michael  J. Bucknum.
A compressibility study was carried out of calcium nitride using a powdered sample in a diamond anvil cell with a Debeye-Scherrer camera at Cornell High Energy Synchrotron Source (CHESS) in 1992. This is the first such high pressure study of the equation of state of calcium nitride reported in the literature.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1771/version/1

On Asymmetry in Biology and Nature
Provedor de dados: 17
Autores: I. C. Baianu.
Symmetry has attracted a substantial amount of effort because considerable simplifications are possible in the mathematical and physical treatment of phenomena and natural systems that possess a certain degree of symmetry. Among physical and chemical systems the most widely known are those related to crystals and fluids. Whereas crystals have a lattice structure and a symmetry caused by &amp;#x2018;perfect&amp;#x2019; order which can be classified by mathematical symmetry groups, most fluids have an average isotropic, highly-disordered &amp;#x2018;structure&amp;#x2019; that is often considered to be random.Asymmetry is widely encountered in Biology and ecological systems- from amino acids to trees forests, and tribes, from physiological processes to...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Ecology; Genetics &amp; Genomics; Microbiology; Molecular Cell Biology; Bioinformatics; Earth &amp; Environment; Plant Biology; Evolutionary Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/7134/version/1

The Nuclear Imaging Uncertainty Principle. Do Nuclear Cameras Really Work?
Provedor de dados: 17
Autores: Richard Fleming; Gordon Harrington.
The introduction of the Heisenberg Uncertainty principle and Nuclear Cardiology occurred simultaneously in 1925-1927. Thirty years later the Anger gamma camera would allow for a more sophisticated radioactive isotope counting to determine the presence or absence of disease. When employed with technetium-99m isotopes, ischemic heart disease can be inferred by differences in visual appearance of cardiac images. These gestalts of imaging results have been separated from the quantitative information recorded by the cameras computer. We investigated whether current camera and computer systems are sophisticated enough to quantify differences between images to be clinically relevant. Our study demonstrated that efforts to &amp;#x22;sharpen&amp;#x22; image...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5013/version/1

New Equations for Atomic Mass, Mass per Nucleon and Mass defects of Elements in Terms of Rest Mass Based Neutron Numbers
Provedor de dados: 17
Autores: Raji Heyrovska.
Conventional neutron numbers are based on the approximations that the mass of the electron is zero and that those of the proton and neutron are each equal to unity. It was shown, by using the exact rest masses, that the neutron numbers are actually one or two less than the conventional ones for atomic masses greater than 108. Presented here are new equations for the atomic mass, mass per nucleon and mass defects for the most abundant stable isotope (or the one with the longest half life) of each of the 118 elements of the Periodic Table.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4547/version/1

Absolute Potentials of Standard Reference Electrodes at 25 C
Provedor de dados: 17
Autores: Raji Heyrovska.
Aqueous standard redox potentials are conventionally referred to that of the standard hydrogen electrode (SHE) as zero (IUPAC definition), in the absence of the knowledge of its absolute value. Recently, the author obtained its value (4.20 V) from a newly found linear dependence of redox potentials on ionization potentials. This has enabled now to express the potentials of standard reference electrodes in terms of the absolute values.
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4354/version/1

Molecular Bio-imprinting of Biocatalysts
Provedor de dados: 17
Autores: Israr  Khan; Muhammad Waheed Akhtar.
Energy conservation is the cry of the day. Attempts are made all over the world to occupy and use energy reserves. Increased industrialization and mechanization has led to the  depletion of natural energy reserves. Its unavoidable to search for renewable sources of energy, which may be not used now but can be used by future generations. We are using the expertise of our ancestors. Thus exploiting the nature and newer techniques in this area would yield the best results. Bio-imprinting is one of those techniques whereby chemical modification is done in order to achieve highly expressed protein which can be stored in its highly active form in the specific solvent.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Ecology; Genetics &amp; Genomics; Microbiology; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics; Earth &amp; Environment; Plant Biology; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5665/version/1

Gas phase carbon acidity and correlations with aqueous pK~a~ values: A comparison of B3LYP/6-311++G(d,p), Gaussian-4 (G4), and experimental approaches
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the B3LYP/6-311++G(d,p) density functional and the Gaussian-4 (G4) composite method levels of theory to estimate the acidity of various carbon acids. Excellent agreement was found between the G4 gas phase enthalpies and free energies of carbon acid dissociation and corresponding experimental values. The B3LYP/6-311++G(d,p) level of theory displayed a significantly lower accuracy for gas phase acidity prediction, but with similar qualitative trends as the G4 calculations. Good correlations using both theoretical methods were found with corresponding carbon acid aqueous pK~a~ values. However, the pK~a~ prediction accuracy of carbon acids based on correlations with theoretical gas phase...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4381/version/1

Experimental and theoretical study of DNA oxidation
Provedor de dados: 17
Autores: Yuanzhi Song.
The electrochemical oxidation of DNA and bases at a glassy carbon electrode were investigated using cyclic and square-wave voltammetry analysis. The predicted oxidative potentials for DNA and bases using DFT method (B3LYP) are in agreement with the experimental ones.The DNA oxidation ascribes to N-protonated guanine and adenine. The calculated oxidative peaks indicate that the initial potential of DNA oxidation is around 0.432V for N-protonated guanine and 0.368V (vs.hydrogen standard electrode) at pH 7.00, and DNA as well as bases in acidity solution are more stable than those in alkalescent solution.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1797/version/1

Density Functional Study on the Stability and Reactivity of Pt(100) and Pt(111) Surfaces Modified by Ni Atoms
Provedor de dados: 17
Autores: Mar&amp;#xed;a L&amp;#xf3;pez; Eduardo Castro.
DFT study on the the stability and reactivity  of  Pt(100) and Pt(111) surfaces modified by nickel UPD monolayer deposition  have been carried out. We used the binding energy calculation of bimetallic structures  versus the cohesion energy of  the bulk  adsorbate  to quantify the underpotential shift (&amp;#x394;Eupd) to determine the stability of the bimetallic systems. The reactivity of the clean and modified surface was analized by energy levels of the highest occupied molecular orbital (HOMO), softness and local softness. We concluded that the stability of  Pt(100)25Ni9 and Pt(111)25Ni10 bimetallic structures cannot be explained by excess of the metal- substrate binding energy but  the instability can be explained by structural effects.  We found that...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3909/version/1

Examining the PM6 semiempirical method for pKa prediction across a wide range of oxyacids
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest; Ken J. Friesen.
The pK~a~ estimation ability of the semiempirical PM6 method was evaluated across a broad range of oxyacids and compared to results obtained using the SPARC software program. Compound classes under consideration included acetic acids, alicyclic and aromatic heterocyclic acids, benzoic acids, boronic acids, hydroxamic acids, oximes, peroxides, peroxyacids, phenols, &amp;#x3b1;-saturated acids, &amp;#x3b1;-saturated alcohols, sulfinic acids, &amp;#x3b1;-unsaturated acids, and &amp;#x3b1;-unsaturated alcohols. PM6 accurately predicts the acidity of acetic and benzoic acids and their derivatives, but is less reliable for alicyclic and aromatic heterocyclic acids and phenols. &amp;#x3b1;-Saturated acids are reliably modeled by PM6 except for polyacid...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/2981/version/1

Congener specific organic carbon normalized soil and sediment-water partitioning coefficients for the C1 through C8 perfluorinated alkylsulfonic and alkylcarboxylic acids
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Organic carbon normalized soil and sediment-water partitioning (Koc) coefficients were estimated for all C1 through C8 perfluorinated alkylsulfonic acid (PFSA) and alkylcarboxylic acids (PFCA) congeners. The limited experimental Koc dataset for the straight chain C7 through C10 PFCAs and C8 and C10 PFSAs was correlated to SPARC and ALOGPS computationally estimated octanol-water partitioning constants and used to predict Koc values for both branched and linear C1 through C8 isomers. All branched and linear congeners in this homologue range are expected to have Koc values&amp;#x3e;1, leading to their accumulation in organic matter on sediments and soils, retardation during ground and pore water flow, and the preferential association with dissolved organic...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3011/version/1

NMR and Electron Microscopy Studies of Soybean Seeds, Soybean Proteins, and Oil for Improved Utilization in Foods and Feeds
Provedor de dados: 17
Autores: Doina M. Costescu; I. C. Baianu.
NMR, NIR and EM techniques are suitable methods of measuring protein and oil content in soybeans. After completion of a measurement with NMR or NIR, a soybean sample could be either replanted or consummated. NMR techniques involved in the present work are based on the response of nuclei, as nuclear spin flips, when set in a 7.05T magnetic field and excited with rf pulses of 300 MHz. NIR spectroscopy is based on outer electron molecular vibrations, when excited with radiation of frequency 1012 -4&amp;#xd7;1014Hz, and &amp;#xf06c;=2.5Om-750 nm. &amp;#xd;&amp;#xa;TEM and ESEM techniques are bulk and surface analysis techniques, respectively, working with electron beams of 15KV, and image resolution in the range of nm&amp;#x2019;s. ESEM is based on the...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6192/version/1

Cationic State Distributions over Chlorophyll Pairs in Photosystem I and II
Provedor de dados: 17
Autores: Keisuke Saito; Hiroshi Ishikita.
Photosystem I (PSI) and II (PSII) possess chlorophyll pairs P~A~/P~B~ and P~D1~/P~D2~, respectively. These chlorophylls are the primary electron donors in the light-induced electron transfer. After the electron transfer, the radical cation remains on these chlorophyll pairs, forming [P~A~/P~B~]^&amp;#xb7;+^ and [P~D1~/P~D2~]^&amp;#xb7;+^. The positive charge distributions over the two chlorophylls were reported to be 10/90-50/50 for P~A~^&amp;#xb7;+^/P~B~^&amp;#xb7;+^ [1,2] and 70/30-80/20 for P~D1~^&amp;#xb7;+^/P~D2~^&amp;#xb7;+^ [3,4]. To clarify the origin of the distributions, we calculated ratios of P~A~^&amp;#xb7;+^/P~B~^&amp;#xb7;+^ and P~D1~^&amp;#xb7;+^/P~D2~^&amp;#xb7;+^ with a quantum mechanical/molecular mechanical (QM/MM) approach and the...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6486/version/1

Compressibility of Calcium Nitride to 137 Kb
Provedor de dados: 17
Autores: Michael  J. Bucknum.
A compressibility study was carried out of calcium nitride using a powdered sample in a diamond anvil cell with a Debeye-Scherrer camera at Cornell High Energy Synchrotron Source (CHESS) in 1992. This is the first such high pressure study of the equation of state of calcium nitride reported in the literature.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1771/version/2

Reactome - a knowledgebase of human biological pathways
Provedor de dados: 17
Autores: Bijay Jassal; Esther E. Schmidt; Guanming Wu; Imre Vastrik; David Croft; Bernard de Bono; Gopal Gopinath; Marc Gillespie; Steven Jupe; Gavin O&amp;#x27;Kelly; Lisa Matthews; Phani V. Garapati; Michael Caudy; Alexander Kanapin; Bruce May; Shahana Mahajan; Ewan Birney; Peter  D&amp;#x27;Eustachio; Lincoln Stein.
Reactome (&amp;#x22;http://www.reactome.org&amp;#x22;:http://www.reactome.org) is an expert-authored, peer-reviewed knowledgebase of human reactions and pathways that functions as a data mining resource and electronic textbook. Its current release includes 2921 human proteins, 2871 reactions and 4167 literature citations. This curated dataset is integrated with a functional interaction network assembled computationally from non-curated sources of information including protein-protein interactions, gene co-expression, and gene ontology annotations, providing access. A new entity-level pathway viewer and improved search and data mining tools facilitate searching and visualizing pathway data and the analysis of user-supplied high-throughput data...
Tipo: Poster
Palavras-chave: Chemistry; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3200/version/1

Grid Potential Analysis and Docking Studies on a Dataset of  N-Arylsulfonyl-3-AcetylIndoles as Anti-HIV Agent
Provedor de dados: 17
Autores: Surendra Kumar; Meena Tiwari.
A grid potential analysis employing the AutoGPA module in MOE2009.10 was performed on a dataset of 42 molecules of N-arylsulfonyl-3-acetylindoles as anti-HIV agent. The molecular docking simulations were also employed to position the inhibitors to their binding site to determine the most appropriate binding mode for different conformations of molecule. The uniqueness of AutoGPA module is that it automatically builds the 3D-QSAR model on the pharmacophore based molecular alignment. The best AutoGPA 3D-QSAR model obtained in the present study gives the cross-validated q2 value of 0.588 and r2pred value of 0.701 among the fifty six 3D-QSAR model developed. Furthermore, the steric and electrostatic contour maps for AutoGPA model along with the 3D structure of...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/6932/version/1

Determination of Mineralogical Contents of a Bangle Shard from an Indus Valley Settlement through X-ray Diffraction Analysis
Provedor de dados: 17
Autores: Saheeb Ahmed Kayani; Rehan ul Haq Siddiqi.
Some initial results of XRD testing of a bangle shard collected from Harrappa, an Indus Valley settlement located in Pakistan are presented. The mineralogical structure of the bangle shard includes montmorillonite, gypsum, and quartz.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/6127/version/1

Visual Molecular Dynamics Investigations of the Impact of Hydrophobic Nanoparticles on Prognosis  of Alzheimer&amp;#x2019;s Disease and Cancers
Provedor de dados: 17
Autores: I. C. Baianu; M Charles; V. I. Prisecaru.
The possible impact of hydrophobic lectin nanoparticles on the prognosis and progression of Alzheimer&amp;#x27;s disease (AD) and cancers was investigated by Visual Molecular Dynamics (VMD) computer modeling programs available from the Beckmann Advanced Research Institute at the University of Illinois at Urbana. Our results indicate the possibility of impeding pathological aggregation of certain proteins such as modified tau- or beta-amyloid that are currently being considered as possible causes of Alzheimer&amp;#x27;s disease. VMD programs serve as useful tools for investigation hydrophobic protein aggregation that may play a role in aging of human populations.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7111/version/1

PERSPECTIVES OF NANODIAMOND FORMATION FROM THE ORGANIC MATTER  AT  LOW P-T PARAMETERS
Provedor de dados: 17
Autores: Sergei Simakov.
The perspectives of nanosized diamond particles formation at metastable P-T parameters from organic matter at hydrothermal conditions is discussed. From the known data it&amp;#x2019;s possible to conclude that we could provide the hydrothermal syntheses of nanodiamonds from the water-oil or water-alcohol-oil solutions.
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4924/version/1

Near Infrared Microspectroscopy, Fluorescence Microspectroscopy, Infrared Chemical Imaging and  High-Resolution Nuclear Magnetic Resonance Analysis of Soybean Seeds, Embryos and Single Cells
Provedor de dados: 17
Autores: I. C. Baianu; Schyler S.  Korban; Tiefeng You.
Chemical analysis of soybean seeds, somatic embryos and single cells were carried out by Fourier Transform Infrared (FT-IR), Fourier Transform Near Infrared (FT-NIR) Microspectroscopy, Fluorescence and High-Resolution NMR (HR-NMR). The first FT-NIR chemical images of biological systems approaching 1 micron (1&amp;#x3bc;) resolution are presented here. Chemical images obtained by FT-NIR and FT-IR Microspectroscopy are presented for oil in soybean seeds and somatic embryos under physiological conditions. FT-NIR spectra of oil and proteins were obtained for volumes as small as 2&amp;#x3bc;3. Related, HR-NMR analyses of oil contents in somatic embryos are also presented here with nanoliter precision. Such 400 MHz 1H NMR analyses allowed the selection of...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6200/version/1

Inhibition of Acid Phosphatase Enzyme Activity in the Presence of Noncrystalline Calcium Phosphate and Nanocrystalline Calcium Apatite: a Preliminary Study
Provedor de dados: 17
Autores: Yassen Pekounov.
*Background*&amp;#xd;&amp;#xa;Our bones are remodelled repeatedly during life. A new and &amp;#x201c;healthy&amp;#x201d; bone tissue replaces the old one. Accordingly, the bone degrading cells, the osteoclasts, prefer old and fatigued bone. The young bone mineral, i.e. calcium apatite, is less crystalline than the mature one. Is it possible that the osteoclasts distinguish between relatively old and new bone via its crystallinity?&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;*Methodology/Principal Findings*&amp;#xd;&amp;#xa;Acid phosphatase is an enzyme largely expressed by the osteoclasts during resorption and therefore used as a marker of the cells activity. This study explores whether its enzymatic activity would be decreased in the presence of biomimitetically...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/3658/version/1

Atomic and molecular structures of positronium, dipositronium and positronium hydride
Provedor de dados: 17
Autores: Raji Heyrovska.
The three positron based chemical entities, analogous to hydrogen atom, hydrogen molecule and hydride, are drawing increasing attention in the literature. While a lot is known about the binding energies, not much is known about the radii of the atoms and ions and bond lengths and structures of these exotic entities. This article brings for the first time exact values of these structural properties which are comparable with known data. It is hoped that the results will be of help for a better understanding and further development of the chemistry and physics of these exotic compounds and of their possible role as intermediates in chemical and interfacial processes.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6290/version/1

Ball Milling as a Tool Towards Solubility Problems in Synthesis &amp;#x2013; Simple and Solvent-free Preparation of K[B(CN)4]
Provedor de dados: 17
Autores: Roland Pawelke.
A simple ball milling route to the tetrayanoborate anion is presented: The K[B(CN)4] synthesis is one fine example, how a synthesis problem based on solubility may be solved by a ball milling approach. The solid state 13C- and 11B-MAS-NMR spectra have been recorded.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6258/version/1

Open Data in Science
Provedor de dados: 17
Autores: Peter Murray-Rust.
Open Data (OD) is an emerging term in the process of defining how scientific data may be published and re-used without price or permission barriers. Scientists generally see published data as belonging to the scientific community, but many publishers claim copyright over data and will not allow its re-use without permission. This is a major impediment to the progress of scholarship in the digital age. This article reviews the need for Open Data, shows examples of why Open Data are valuable and summarizes some early initiatives in formalizing the right of access to and re-use of scientific data.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1526/version/1

Facile Synthesis and Versatilities of Polyanthraquinoylamine Nanofibril Bundles with Self Stability and High Carbon Yield
Provedor de dados: 17
Autores: Xin-Gui Li; Mei-Rong Huang; Hu Li; Mark G. Moloney.
A facile synthesis for nanosized conducting polymers with inherent self-stability and multi-functionalities is a main challenge. Here we simply synthesize intrinsically self-stabilized nanofibril bundles of poly(1-anthraquinoylamine) (PAQ) by a template-free method. The critical polymerization parameters were studied to significantly optimize the synthesis, size, properties, and functionalities of the resulted fine nanofibrils with a diameter of ca. 30 nm and length of ~6 &amp;#x3bc;m. The PAQ obtained with ammonium persulfate possesses higher polymerization yield, purer composition, higher conductivity, better melting behaviour, higher thermostability, lower burning enthalpy, and slower degradation than that with other oxidants. Furthermore, the polymer...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2396/version/1

Anticancer efficacy of phenolics based structurally related compounds and their radical scavenging action
Provedor de dados: 17
Autores: Vijaya Dubey; Nusrat Masood; Suaib  Luqman; Arvind  S. Negi.
Cancer, one of the leading causes of death worldwide, is an abnormal cell proliferation that fails to respond to the normal signals.  In an effort to eradicate the growing menace of cancer, a clear understanding of fundamental biology and molecular mechanism of carcinogenesis is essential for targeted therapies. Among the devised strategies in use for cancer treatment, the one that is of immense interest is the development of plant based novel anticancer agents. Due to their tremendous availability, biological activity and efficacy, the phytochemicals deemed a gibbous future in chemoprevention. In the present study, several phenolics based structurally related compounds of steroidal and non-steroidal skeleton were synthesized and tested for their...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Pharmacology.
Ano: 2011
URL: http://precedings.nature.com/documents/6644/version/1

ChemCloud: Chemical e-Science Information Cloud
Provedor de dados: 17
Autores: Alexandru Todor; Adrian Paschke; Stephan Heineke.
Our Chemical e-Science Information Cloud (ChemCloud) &amp;#x2013; a Semantic Web based eScience infrastructure &amp;#x2013; integrates and automates a multitude of databases, tools and services in the domain of chemistry, pharmacy and bio-chemistry available at the Fachinformationszentrum Chemie (FIZ Chemie), at the Freie Universitaet Berlin (FUB), and on the public Web. Based on the approach of the W3C Linked Open Data initiative and the W3C Semantic Web technologies for ontologies and rules it semantically links and integrates knowledge from our W3C HCLS knowledge base hosted at the FUB, our multi-domain knowledge base DBpedia (Deutschland) implemented at FUB, which is extracted from Wikipedia (De) providing a public semantic resource for chemistry, and...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/5642/version/1

Chlorinated Diphenyl Ethers in Sediments, Biota, and the Water Column from Coastal British Columbia, Canada
Provedor de dados: 17
Autores: Sierra Rayne; Ikonomou G. Michael; Chris Garrett.
Polychlorinated diphenyl ethers (PCDEs) are impurities in technical chlorophenol mixtures, are used as dielectric fluids in capacitors and as herbicides, antiseptics, food preservatives, and papers and textiles, and can be formed through the chlorination of organics in water and wastewater streams. Samples from semipermeable membrane devices (SPMDs), sediments, English sole, mussels, and Dungeness crab were collected from urban/industrial and remote sites along the marine coast of British Columbia and analyzed by congener-specific GC-MS analysis for mono- through deca-substituted PCDEs. Higher concentrations in biota and sediments were observed near urban/industrial areas, with evidence for food-chain biomagnification within major harbours. Correlations...
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/690/version/1

Transgene effects on rhizodeposition: Evidence from molecular-chemical screening by Pyrolysis-Field Ionisation Mass Spectrometry (Py-FIMS)
Provedor de dados: 17
Autores: Andre  Schlichting; Christel  Baum; Dana  Zimmer; Peter  Leinweber.
Rhizodeposition plays an important role in the C and N cycle of ecosystems, since it essentially reflects the interaction between plant, soil and soil microorganisms. The molecular-chemical characterisation of rhizodeposition is often limited to selected compound classes (e.g., carbohydrates and amino acids). A more comprehensive analytical approach is based on the molecular-chemical &amp;#x201c;fingerprint&amp;#x201d; revealed by Pyrolysis-Field Ionisation Mass Spectrometry (Py-FIMS).&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The presented results give evidence of specific effects in conjunction with soil type, crop, variety, transgenes and mycorrhizal colonisation on the molecular-chemical composition of rhizodeposition. The experiments included various crops...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Plant Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4440/version/1

Translational Oncogenomics and Human Cancer Interactome Networks
Provedor de dados: 17
Autores: I. C. Baianu.
An overview of translational, human oncogenomics, transcriptomics and cancer interactomic networks is presented together with basic concepts and potential, new applications to Oncology and Integrative Cancer Biology. Novel translational oncogenomics research is rapidly expanding through the application of advanced technology, research findings and computational tools/models to both pharmaceutical and clinical problems. A self-contained presentation is adopted that covers both fundamental concepts and the most recent biomedical, as well as clinical, applications. Sample analyses in recent clinical studies have shown that gene expression data can be employed to distinguish between tumor types as well as to predict outcomes. Potentially important applications...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6190/version/2

How and why physicists and chemists use blogs
Provedor de dados: 17
Autores: Christina K. Pikas.
This study examined how and why chemists and physicists blog. Two qualitative methods were used: content analysis of blog and &amp;#x201c;about&amp;#x201d; pages and in-depth responsive interviews with chemists and physicists who maintain blogs. Analysis of the data yielded several cross-cutting themes that provide a window into how physicists and chemists use their blogs and what value they receive from maintaining a blog and participating in a blogging community. The article concludes with a discussion of implications for supporting scientists&amp;#x2019; work.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4429/version/1

Precise Molecular Structures of Cysteine, Cystine, Hydrogen-Bonded Dicysteine, Cysteine Dipeptide, Glutathione and Acetyl Cysteine Based on Additivity of Atomic Radii
Provedor de dados: 17
Autores: Raji Heyrovska.
Structures of molecules are usually represented by arbitrary line drawings, ball and stick or space filling models. In recent years, the author found that using the appropriate radii of atoms and ions, bond lengths in inorganic, organic and biomolecules and of hydrogen bonds are exact sums of the radii of the adjacent atoms and or ions. This additivity of atomic radii was shown to hold also for the bond lengths in the twenty essential amino acids. On this basis, the atomic structures of the very important molecules mentioned in the title, have been presented here for the first time. It is hoped that these precise structures and their dimensions will shed new light into their role in biochemistry, pharmaceutical chemistry, environmental chemistry,...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6692/version/1

Rapid Dissolution of Lignocellulosic Plant Materials in an Ionic Liquid
Provedor de dados: 17
Autores: Sierra Rayne; Giuseppe Mazza.
Concerns regarding the non-renewable nature of, and pollution from, petroleum derived energy and commercial products has led to the concept of a biomass economy. As part of this vision for a society based on sustainable biomaterials, proposed biorefineries need to tackle the challenges of taking a wide diversity of raw biomass and rapidly and effectively transforming it into functionalizable platform molecules that can be derivatized into industrial and consumer products, or converted into biofuels. A substantial research effort is underway focussed on degrading biomass into smaller constituents using a variety of physical, chemical, and biological processes. One promising technology for the solubilization of biomass is ionic liquids (ILs), which has...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment; Plant Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/637/version/1

Chemopreventive potential of natural products isolated from a alchornea glandulosa, pterogyne nitens and its semisynthetic analogs
Provedor de dados: 17
Autores: Mauro  C. C. Morais; Laura  E. Marler; Suaib  Luqman; Tamara  P. Kondratyuk; Maicon  S. Petronio; Luis  O. Regasini; Dulce  H. S. Silva; Vanderlan  S. Bolzani; Christiane  P. Soares; John  M. Pezzuto.
INTRODUCTION: Chemoprevention involves the use of natural or synthetic substances to reduce the risk of developing cancer. Gallic acid was found to possess several pharmacological activities, such as anti-oxidant and anti-inflammatory. Guanidine alkaloids display a broad spectrum of biological activities and its cytotoxic effect were well investigated.&amp;#xd;&amp;#xa;OBJECTIVES: The present study evaluated the chemopreventive potential of natural products and its semi-synthetic analogs using quinone reductase (QR) induction, aromatase inhibition and the suppression of NF&amp;#x3ba;B activity, which are well established strategies for screening compounds to cancer chemoprevention. &amp;#xd;&amp;#xa;METHODS: Gallic acid was isolated from Alchornea...
Tipo: Poster
Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2012
URL: http://precedings.nature.com/documents/6923/version/1

Chemistry Crowdsourcing and Open Notebook Science
Provedor de dados: 17
Autores: Jean-Claude Bradley; Kevin Owens; Antony Williams.
This is a pre-proposal written for the NSF program  CDI (Cyber-Enabled Discovery and Innovation) in Jan 2008.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The current system of dissemination of scientific data and knowledge is far less efficient than it needs to be to facilitate improved collaborative science, especially considering current publication vehicles and infrastructure.  There is a growing movement promoting more Open Science with the belief that a more transparent scientific process can perform far more effectively.  The logical extension of this concept is full transparency - exposing a researcher&amp;#x27;s complete record of progress to the public in near real time. Not only will such a process enable ongoing data sharing it also provides an...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1505/version/1

SABIO-RK: Curated Kinetic Data of Biochemical Reactions
Provedor de dados: 17
Autores: Ulrike Wittig.
SABIO-RK (&amp;#x22;http://sabio.villa-bosch.de/SABIORK/&amp;#x22;:http://sabio.villa-bosch.de/SABIORK/) is a curated, web-accessible database for modellers and wet-lab scientists to get comprehensive information about biochemical reactions and their kinetic properties. It integrates data from different origin in order to facilitate the access to reaction kinetics data and corresponding information. Since most of the kinetic data is exclusively found in the literature SABIO-RK offers data manually extracted from the literature and related information obtained from other publicly available biological databases. For instance, the kinetic data are related to reactions, organisms, tissues and cellular locations. The type of the kinetic mechanism and...
Tipo: Presentation
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3085/version/1

An assessment of organic solvent based equilibrium partitioning methods for predicting the bioconcentration behavior of perfluorinated sulfonic acids, carboxylic acids, and sulfonamides
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
SPARC, KOWWIN, and ALOGPS octanol-water partitioning (log K~ow~) and distribution (log D) constants were calculated for all C~1~ through C~8~ and the straight chain C~9~ through C~15~ perfluoroalkyl sulfonic acids (PFSAs) and carboxylic acids (PFCAs). Application of five established models for estimating bioconcentration factors (BCFs) were applied to the PFSA and PFCA log K~ow~ and log D data and compared to available field and laboratory BCF data. Wide variability was observed between the methods for estimating log K~ow~ and log D values, ranging up to several log units for particular congeners, and which was further compounded by additional variability introduced by the different BCF equations applied. With the exception of n-perfluorooctanecarboxylic...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3256/version/1

Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctanoic acid congeners
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The gas and solution phase relative thermodynamic stabilities of the 39 linear and branched perfluorooctanoic acid (PFOA) congeners in both their acid and anionic forms were calculated at various levels of density functional (B3LYP, wB97XD, and M062X functionals with the 6-311++G(d,p) basis set) and second order Moller-Plesset perturbation (MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p)) theory using the SMD implicit solvation model. The B3LYP functional does not accurately model the expected trends in thermodynamic stability of PFOA isomers with linear versus branched perfluoroalkyl chains. Calculations obtained with the M062X and MP2 model chemistries suggest these theoretical methods may be more appropriate for relative thermodynamic stability studies on...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5528/version/1

Root production and methane dynamics: Impact of wetland functional group diversity and composition
Provedor de dados: 17
Autores: Rachel Schultz; Virginie Bouchard; Serita Frey.
*Background/Question/Methods*&amp;#xd;&amp;#xa;The loss of biodiversity worldwide has prompted a close investigation of the link between diversity and ecosystem functions. Most experimental studies have looked at the relationship between grassland plant diversity and aboveground productivity. Less is known about other ecosystems or how diversity affects belowground processes. Our objective was to investigate the link between plant community (diversity and composition) and key belowground processes such as root biomass production and CH4 dynamics in wetland ecosystems. We hypothesized that 1) root biomass would increase with functional group diversity due to complementarity and 2) the sediment pool of CH4 would decrease with diversity due to increased CH4...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3625/version/1

Geometric bionics: Lotus effect helps polystyrene nanotube films get good blood compatibility
Provedor de dados: 17
Autores: Chun Mao; Wen-Bo Zhao; Wen-Ping Luo; Cun-Xia Liang; Xiao-Mei Hou; Xiao-Hua Huang; Hong-Ke Liu; Ying-Hong Xiao; Jian-Chun Bao; Jian Shen.
Various biomaterials have been widely used for manufacturing biomedical applications including artificial organs, medical devices and disposable clinical apparatus, such as vascular prostheses, blood pumps, artificial kidney, artificial hearts, dialyzers and plasma separators, which could be used in contact with blood^1^. However, the research tasks of improving hemocompatibility of biomaterials have been carrying out with the development of biomedical requirements^2^. Since the interactions that lead to surface-induced thrombosis occurring at the blood-biomaterial interface become a reason of familiar current complications with grafts therapy, improvement of the blood compatibility of artificial polymer surfaces is, therefore a major issue in biomaterials...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3002/version/1

Compressibility of Calcium Nitride to 137 Kb
Provedor de dados: 17
Autores: Michael  J. Bucknum.
[alpha]-Ca3N2 as an opaque, red-brown crystalline powder lying in the cubic Ia-3 space group, was placed into a specially designed glove box under nitrogen atmosphere, along with powdered f.c.c. Au, and carefully loaded within the [beta]-brass gasket of a conventional high pressure diamond anvil cell (DAC). The powdered samples were then sealed under nitrogen atmosphere to a pressure of 8.40 Kb and taken to Cornell High Energy Synchrotron Source where conventional&amp;#xd;&amp;#xa;Debeye-Scherrer diffraction photographs were recorded at 8.40, 91.0 and 137 Kb. The pressure of the sample was monitored by using the equation of state of Au, and no phase change from the Ia-3 structure was observed in the sample of powdered [alpha]-Ca3N2 up to a pressure of 137...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1771/version/4

Development and Characterization of Eudragit RS 100 Loaded Microsponges and its Colonic Delivery Using Natural Polysaccharides
Provedor de dados: 17
Autores: Vikas Jain; Ranjit Singh.
In the present work, paracetamol loaded eudragit based microsponges were prepared using quasi-emulsion solvent diffusion method. The compatibility of the drug with various formulation components was established. Process parameters were analyzed in order to optimize the formulation. Shape and surface morphology of the microsponges were examined using scanning electron microscopy. The colon specific formulations were prepared by compression coating of microsponges with pectin:hydroxypropylmethylcellulose (HPMC) mixture followed by tabletting. The in vitro dissolution studies were done on all formulations and the results were evaluated kinetically and statically. The kinetics of release study showed that the release data followed Higuchi matrix and the main...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3676/version/2

Reputation, authority and incentives. Or: How to get rid of the Impact Factor
Provedor de dados: 17
Autores: Bj&amp;#xf6;rn Brembs; Peter Binfield.
A short intro into the impact factor and its limitations and potential successors.
Tipo: Presentation
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/2801/version/1

The carbon allotrope glitter as n-diamond and i-carbon nanocrystals
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
Diffraction data taken from nanocrystalline n-diamond and i-carbon forms is fit to a so-called glitter model, in which the geometry of the C lattice has been optimized by density functional theory (DFT). A calculated theoretical diffraction pattern for glitter is shown to be a close fit to the experimental data for these novel C forms.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6489/version/1

XML in Motion from Genome to Drug
Provedor de dados: 17
Autores: C. Gopi Mohan.
Information technology (IT) has emerged as a central to the solution of contemporary genomics and drug discovery problems. Researchers involved in genomics, proteomics, transcriptional profiling, high throughput structure determination, and in other sub-disciplines of bioinformatics have direct impact on this IT revolution. As the full genome sequences of many species, data from structural genomics, micro-arrays, and proteomics became available, integration of these data to a common platform require sophisticated bioinformatics tools. Organizing these data into knowledgeable databases and developing appropriate software tools for analyzing the same are going to be major challenges. XML (eXtensible Markup Language) forms the backbone of biological data...
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/287/version/1

Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids: Non-helical conformation acidity constants for n-perfluorooctanoic acid (n-PFOA)
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
A molecular mechanics force field method (MMFF94) systematic rotor conformational search was conducted on the well known environmental contaminant n-perfluorooctanoic acid (n-PFOA). The  MMFF94 conformational search yielded 2915 separate low- through high-energy conformers of n-PFOA. Ranking of these structures gave the 94 lowest MMFF94 energy conformations that were subjected to subsequent density functional theory (DFT) computational investigations at the B3LYP/6-311++G(d,p) level of theory. Application of a thermodynamic cycle approach, coupled with aqueous and gas phase DFT calculations on the molecular and anionic forms for each of the 94 lowest energy n-PFOA conformers, gave estimated acidity constants (pK~a~ values) for a final converged set of...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3837/version/2

Effect of a single Dialysis session on plasma Lp(a) levels in patients on Maintenance haemodialysis
Provedor de dados: 17
Autores: Varikasuvu Seshadri Reddy; MM Suchitra; Prabhakar E. Reddy; Aparna R. Bitla; Siva V. Kumar; PVLN Srinivasa Rao.
Background: &amp;#xd;&amp;#xa;Cardiovascular disease (CVD) is a major cause of mortality in End stage renal disease (ESRD) patients on Maintenance haemodialysis (MHD). Lp (a), is a specialized form of glycoprotein-LDL-cholesterol complex and is an independent risk factor for myocardial infarction. The risk is related to its atherogenic and thrombogenic properties. The present study was taken up to evaluate changes in Lp(a) and Lipid profile in patients undergoing hemodialysis session. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Methodology: &amp;#xd;&amp;#xa;Twenty seven patients with end stage renal disease who were on maintenance hemodialysis were included. Plasma samples were collected hourly during a dialysis session with polysulfone membrane using bicarbonate...
Tipo: Poster
Palavras-chave: Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2011
URL: http://precedings.nature.com/documents/6473/version/1

Genomic Replikin Counts of Infectious Salmon Anemia Virus (ISAV) in Canada Exceed the Counts in Lethal Outbreaks in Norway, Chile, and Scotland. Real-Time Tracking of the Evolution of the ISAV Genome and the Resultant Replikins Solid Phase ISAV Vaccine Make ISAV Pandemic Prevention Possible.
Provedor de dados: 17
Autores: Samuel Bogoch; Elenore S. Bogoch.
Genomic Replikin CountsTM  of Infectious Salmon Anemia Virus (ISAV) in Canada Exceed the Counts in Lethal Outbreaks in Norway, Chile, and Scotland. Real-Time Tracking of the Evolution of the ISAV Genome and the Resultant Replikins Solid Phase ISAV Vaccine Make ISAV Pandemic Prevention Possible.&amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Microbiology; Bioinformatics; Evolutionary Biology.
Ano: 2012
URL: http://precedings.nature.com/documents/6991/version/1

Enzyme activity and dynamics in near-anhydrous conditions
Provedor de dados: 17
Autores: Murielle Lopez; Vandana Kurkal-Siebert; Rachel Dunn; Moeava Tehei; John Finney; Jeremy Smith; Roy Daniel.
Water is widely assumed to be essential for life 1, although the exact molecular basis of this requirement is unclear 2-4. Water facilitates protein motions 5-9 and although enzyme activity has been demonstrated at low hydrations in organic solvents 10-13, such non-aqueous solvents may allow the necessary motions for catalysis. To examine enzyme function in the absence of solvation and bypass diffusional constraints we have tested the ability of an esterase to catalyse alcoholysis as an anhydrous powder, using a closed reaction system in which the substrates and products of the enzyme reaction are gaseous 14-15, and where the water content can be well defined 16. At hydrations equivalent to 3 (&amp;#xb1;2) molecules of water per molecule of enzyme,...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3884/version/1

Open Notebook Science Using Blogs and Wikis
Provedor de dados: 17
Autores: Jean-Claude Bradley.
The first half is a summary of how the Bradley group at Drexel University is doing Open Notebook Science with the UsefulChem project to synthesize and test novel anti-malarial compounds.  Graduate student Dave Strumfels&amp;#x27; code to compute kinetics from JCAMP NMR reaction profiles is then highlighted.  Finally screenshots are shown of a building on Nature Island in Second Life where Beth Ritter-Guth and Eloise Pasteur have helped to set up a poster room with NMR spectra, molecules and an organic chemistry quiz that can be activated by clicking on an obelisk. &amp;#xd;&amp;#xa;
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/39/version/1

Trichoderma reesei derived cellulase activity in three N,N-dimethylethanolammonium akylcarboxylate ionic liquids
Provedor de dados: 17
Autores: Sierra Rayne; Giuseppe Mazza.
The activity and denaturation extent of cellulase from Trichoderma reesei (E.C. # 3.2.1.4) was investigated in three representative N,N-dimethylethanolammonium akylcarboxylate ionic liquids. Significant cellulase activity and absence of enzyme unfolding was found in all concentrations of N,N-dimethylethanolammonium acetate (DMEAA), including the pure liquid. Activities in 20% and 40%  (v/v) solutions of DMEAA were equal to citrate buffer controls. Lower enzymatic activities and denaturation were observed in solutions of the corresponding formate and octanoate ionic liquids, although cellulose hydrolysis still proceeded at a substantial rate. The results provide the first proof-of-principle that cellulose can be enzymatically hydrolyzed in the presence of...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/632/version/1

Isolation of new racemic sugar (D/L galacturonic acid) from leaves of Paederia foetida Linn.
Provedor de dados: 17
Autores: Vikas Kumar; Yadav Pankajkumar S; Udaya Pratap Singh; Hans Raj Bhatt; Kamaruz Zaman; Md. Ali.
New racemic sugars (D/L galacturonic acid) were isolate from the leaves of Paederia foetida Linn by the column chromatography. Identification of these isolated compound achieved by TLC, 1H-NMR, 13C-NMR, FTIR and Mass spectral data.
Tipo: Manuscript
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5752/version/1

Single Cancer Cell Detection by Near Infrared Microspectroscopy, Infrared Chemical Imaging and Fluorescence Microspectroscopy
Provedor de dados: 17
Autores: I. C. Baianu; Schuyler S. Korban; Doina M. Costescu.
Novel techniques are currently being developed and established for the accurate chemical analysis and detection of single cancer cells, single embryos and single seeds by Fourier Transform Near Infrared (FT-NIR) Microspectroscopy, Fourier Transform Infrared (FT-IR), Fluorescence and High-Resolution NMR (HR-NMR). The first FT-NIR chemical images of biological systems approaching 1micron resolution are here reported. 400 and 500 MHz, H-1 NMR analyses were carried out that allowed the selection of mutagenized embryos. Detailed chemical analyses are being demonstrated to be also possible by FT-NIR Chemical Imaging/ Microspectroscopy of single cancer cells. FT-NIR Microspectroscopy and Chemical Imaging are also shown to be potentially important in Functional...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Molecular Cell Biology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6207/version/1

The Synthesis and Characterization of New, Robust Titanium (IV) Scorpionate Complexes
Provedor de dados: 17
Autores: Jared J. Gerschler-Zia; James F. Dunne; Aaron D. Sadow.
Titanium complexes possessing sterically encumbered ligands have allowed for the preparation of reactive moieties (imido, alkylidene and alkylidyne species) relevant to reactions such as olefin polymerization and alkyne hydroamination. For this reason, we have targeted robust scorpionate ancillary ligands to support reactive titanium centers. Thus, a series of titanium complexes were synthesized using an achiral oxazoline-based scorpionate ligand, tris(4,4-dimethyl-2-oxazolinyl)phenyl borate [To^M^]^-^ as well as the related chiral ligand, tris(4-isopropyl-2-oxazolinyl)phenyl borate [To^P^]^-^. The complex [Ti(&amp;#x3ba;^3^- To^M^)Cl~3~] was prepared in moderate yield (43%) by the rapid (&amp;#x3c;1 min at room temperature) reaction of Li[To^M^] and...
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4763/version/1

Vesicles and lamella: outcome of the changing formation path of a sodium N-lauroylsarcosinate hydrate/1-decanol/water system
Provedor de dados: 17
Autores: Nasima Akter; Faizal Mohamed; Shahidan Radiman; Mohammad I. H. Reza.
Vesicles are closed bilayers that enclose a part of the continuous phase inside the core. In spherical shape, they attain the minimum free energy state. Conversely, lamella with maximum free energy remain in planer bilayer shape in the colloidal dispersion. Even with the same amphiphile concentration the colloidal structures depend on different parameters, many of these already addressed in different reports. However, the effect of mixing procedure as a formation path is unidentified. Here we reported water in 1-decanol and 1-decanol in water; these two different mixing procedures yield vesicles and lamella at the same point of the phase diagram of a sodium N-lauroylsarcosinate hydrate/1-decanol/water system. It was found that the favorable and unfavorable...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6760/version/1

Phytochemical Approach and Bioanalytical Strategy to Develop Chaperone-Based Medications
Provedor de dados: 17
Autores: Bernd B. K. Kastenholz.
Currently, no pharmaceuticals for the etiological treatment of degenerative protein-misfolding diseases (e.g., ALS, Alzheimer&amp;#x2019;s or prion diseases) are commercially available. Therefore, in this technical note theoretical considerations and practical approaches concerning the development of chaperone-based medications from medicinal plants (e.g., Ginkgo biloba) are reviewed and discussed in detail. Phytochaperones and other agents isolated from medicinal plants are proposed to serve as the general basis of drug development in protein-misfolding diseases.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Neuroscience; Pharmacology.
Ano: 2007
URL: http://precedings.nature.com/documents/1431/version/1

Non-linear Effects in Asymmetric Catalysis: Whys and Wherefores
Provedor de dados: 17
Autores: Sosale Chandrasekhar.
It is argued that the titled non-linear effects (NLE) may arise whenever the order of the reaction in the chiral catalyst in greater than 1. In a fundamental departure from previous approaches, this is mathematically elaborated for the second order case. (NLE may also be observed if the chiral catalyst forms non-reacting dimers in a competing equilibrium; practically, however, this implies the in situ resolution of the catalyst.) The amplification of enantiomeric excess by NLE implies a relative (although modest) reduction in the entropy of mixing. The consequent increase in free energy apparently indicates a non-equilibrium process. It is suggested, based on arguments involving the chemical potential, that kinetically-controlled reactions lead to a state...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6947/version/1

Partial Dissociation and Hydration Quantitatively Explain the Properties of Aqueous Electrolyte Solutions and hence Empirical Activity Concepts are Unnecessary
Provedor de dados: 17
Autores: Raji Heyrovska.
The author shows that Arrhenius&amp;#x27;s theory of partial electrolytic dissociation was immaturely displaced about eight decades ago by the empirical concept of ionic activities and the assumption of complete dissociation of electrolytes at all concentrations. The latter brought the theory of electrolytes over the next decades into a complicated state without any physical significance. Therefore, the author started a systematic investigation of the available data and could completely restore the original theory of partial dissociation. Now solution properties can be easily understood and quantitatively explained in terms of absolute concentrations and volumes of ions and ion pairs and hydration.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6416/version/1

Nanotechnology: Giga game for soils
Provedor de dados: 17
Autores: Siddhartha Mukhopadhyay.
Research on colloidal properties of soils, especially of its clay and decayed organic matter components are pillars of edifice of soil science. The colloids control almost all soil reactions, but their behavior is controlled by dilution, change in pH, ion exchange, accretion of bases and many other processes, some of which are natural, while many others are anthropogenic. The anthropogenic manipulation of soils is the foundation of agrarian civilization, but spread into managed-forest, and urban ecosystems with time. In the twentieth century, great breakthroughs have been achieved in order to make soils more productive and responsive to environmental challenges. Historically, soil science as a discipline showed enormous capacity to absorb scientific...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5791/version/1

Connecting Carbon Capture with Oceanic Biomass Production
Provedor de dados: 17
Autores: Chen Wang.
The climate change believed by anthropogenic emission is not isolated but tightly coupled with other issues including biodiversity loss and ocean acidification etc., and in order to prevent the potential serious impacts, both political and technological methods are being tried for greenhouse mitigation. Dimming the income sunlight by some &amp;#x201c;geoengineering&amp;#x201d; approaches currently seem ruinously expensive and technically difficult, and would not prevent the increase of greenhouse gases (GHGs) in atmosphere and ocean acidification, so capturing carbon to reduce the environmental concentration of carbon dioxide (CO2) and promoting renewable energy development for the reduction of using fossil fuels are very necessary. Biofuels derived from...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5161/version/1

ChemTextMiner: An open source tool kit for mining  medical literature abstracts
Provedor de dados: 17
Autores: Muthukumarasamy  Karthikeyan; Yogesh  Pandit; Deepak  Pandit; Ganesh Nainaru; Sunil  Nalwade; Renu  Vyas; Esha  Jain.
Text mining involves recognizing patterns from a wealth of information hidden latent in unstructured text and deducing explicit relationships among data entities by using data mining tools. Text mining of Biomedical literature is essential for building biological network connecting genes, proteins, drugs, therapeutic categories, side effects etc. related to diseases of interest. We present an approach for textmining biomedical literature mostly in terms of not so obvious hidden relationships and build biological network applied for the textmining of important human diseases like MTB, Malaria, Alzheimer and Diabetes. The methods, tools and data used for building biological networks using a distributed computing environment previously used for ChemXtreme[1]...
Tipo: Poster
Palavras-chave: Chemistry; Developmental Biology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6435/version/1

Nanofiber fabrication in a temperature and humidity controlled environment for improved fibre consistency
Provedor de dados: 17
Autores: Oliver Hardick; Bob Stevens; Daniel G.  Bracewell.
To fabricate nanofibers with reproducible characteristics, an important demand for many applications, the effect of controlled atmospheric conditions on resulting electrospun cellulose acetate (CA) nanofibers was evaluated for temperature ranging 17.5 - 35&amp;#xb0;C and relative humidity ranging 20% - 70%. With the potential application of nanofibers in many industries, especially membrane and filter fabrication, their reproducible production must be established to ensure commercially viability.&amp;#xd;&amp;#xa;Cellulose acetate (CA) solution (0.2 g/ml) in a solvent mixture of acetone/DMF/ethanol (2:2:1) was electrospun into nonwoven fibre mesh with the fibre diameter ranging from 150nm to 1&amp;#xb5;m.&amp;#xd;&amp;#xa;The resulting nanofibers were...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4524/version/1

Iridium complex, a phosphorescent light-emitting diode material, serves as a novel chemical probe for imaging hypoxic tumor tissues
Provedor de dados: 17
Autores: Shaojuan Zhang; Masahiro Hosaka; Toshitada Yoshihara; Yasuhiko Iida; Keigo Endo; Seiji Tobita; Toshiyuki Takeuchi.
Iridium complex, a promising organic light-emitting diode for next generation television displays, emits phosphorescence. Phosphorescence is quenched by oxygen. We used this oxygen-quenching feature for imaging tumor hypoxia. Red light-emitting iridium complex Ir(btp)~2~(acac) (BTP) presented hypoxia-dependent light emission in culture cell lines, whose intensity was in parallel with HIF-1[alpha] expression. BTP was further applied to imaging five tumors (four from human origin and one from mouse origin) transplanted in athymic mice. All tumors presented a bright BTP-emitting image even 5 min after the injection. The BTP-dependent tumor image peaked at 1 to 2 h after the injection, and was then cleared from tumors within 24 h. The minimal BTP image...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/1443/version/1

Structures at the Atomic Level of Cobalt, Zinc and Lead Niobates (with an Appendix: Atomic structure of cobalt niobate crystal)
Provedor de dados: 17
Autores: Raji Heyrovska.
The author has found in recent years that bond lengths are exact sums of the radii of adjacent atoms and or ions, where the ions have Golden ratio based radii. This work was prompted by the exciting observation last year of the Golden ratio in the magnetic properties of cobalt niobate. It is shown here that in cobalt and zinc niobates, cobalt, zinc and oxygen ions have Golden ratio based ionic radii, whereas in lead niobate, all atoms have covalent radii. Also, the angles at the single bond oxygen anion and atom are close to 1080, as in a pentagon.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6059/version/2

Fatty acids composition of some freshwater fish
Provedor de dados: 17
Autores: Chukwuemeka  Ugoala; George Ndukwe; Tokunbo Audu.
The aims of this paper were to investigate the component fatty acids of some freshwater fish species by comparing the levels of essential fatty acids present. The FAME were determined by GC-MS and were identified using retention time locked methods and retention time databases. The fatty acids profiles include minor amounts of odd-number, branched-chain, and even-number fatty acids as well as saturated components, the MUFA and PUFA. The major SFA were C14:0 and C16:0. The C18:1 was the prominent MUFA.  The dominant PUFA are of the omega-6 series and are found chiefly in C18:2 fatty acids. The essential fatty acids compositions showed prominence in C18:3n-3 and C18:2n-6. The branched chain fatty acids identified C15:0, C16:0, C17:0, C18:2 and C20:0. The...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3239/version/1

Effect Of A Dialysis Session On Plasma Branched Chain Aminio Acids In Hemodialysis Patients
Provedor de dados: 17
Autores: Varikasuvu Seshadri Reddy; PVLN Srinivasa Rao; Aparna R. Bitla; Siva V. Kumar; MM Suchitra; Prabhakar E. Reddy.
Protein and amino acid (AA) metabolism is abnormal in End stage renal disease (ESRD). Hemodialysis (HD) procedure is a strong catabolic stimulus. Branched chain amino acids (BCAAs) can affect other AA levels by reducing AA efflux from muscle due to inhibition of muscle protein degradation. Essential amino acids and keto acid supplements including BCAA and branched-chain keto acid (BCKA) are proposed to decrease protein intake while maintaining protein status. This study was taken up to evaluate the effect of a dialysis session on plasma BCAA&amp;#x2019;s for which fifteen patients of ESRD on Maintenance HD, thrice a week were recruited into the study. Analysis was done on samples drawn at the beginning (pre-HD) and after the end of each dialysis session...
Tipo: Presentation
Palavras-chave: Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2011
URL: http://precedings.nature.com/documents/6475/version/1

Tautomeric Equilibria Studies by Mass Spectrometry
Provedor de dados: 17
Autores: Patricia E. Allegretti; Mercedes M. Schiavonni; Eduardo A. Castro; Jorge J. Furlong.
Tautomerism in organic chemistry has been extensively studied in condensed phase by spectrometric methods, mainly by IR and NMR techniques. Mass spectrometry studies start 40 years ago but just recently it has been recognized the importance of the mass spectral data for the study of tautomerism in the gas phase.&amp;#xd;&amp;#xa;Mass spectrometry can provide valuable information in regard to tautomeric equilibria when studying mass spectra among the members of different families of organic compounds.&amp;#xd;&amp;#xa;The relevance of the mass spectral data resides on several facts but there are two that are of key importance:&amp;#xd;&amp;#xa;1-&amp;#x9;Mass spectral fragmentation assignments should be tautomer specific since the corresponding abundances...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1842/version/1

The carbon allotrope glitter as n-diamond and i-carbon nanocrystals
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
Diffraction data taken from nanocrystalline n-diamond and i-carbon forms is fit to a so-called glitter model, in which the geometry of the C lattice has been optimized by density functional theory (DFT). A calculated theoretical diffraction pattern for glitter is shown to be a close fit to the experimental data for these novel C forms.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6489/version/2

On the Hydrides of B, C, N, O and F
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
This paper reports a productive discussion of bonding principles in the non-metallic 2nd row hydrides. It suggests the inversion of a bonding character, potentially from hydrides of B &amp;#x26; C, which may display unsaturation and electronic deficiency accompanied by electronic delocalization in 1D or 2D or 3D. Contrasted with the opposite possibility, within the finite number of hydrides of N, O and F, that display apparently extensive H-bonding and subsequently proton delocalization in 1D and 2D (in HF &amp;#x26; ice polymorphs, respectively), and now potentially in 3D in a corresponding hydride of N called Rice&amp;#x27;s blue material, or perhaps polyimidogen. Where polyimidogen is a crystalline NH lattice that is a polymorph of the ammonium azide...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/2541/version/3

Grapevines (Vitis spp.) as Components of the &amp;#xb;North American Prairie Biomass Economy:&amp;#xb;&amp;#xb; High-Value Phytochemicals, Platform Chemicals, and Bioenergy
Provedor de dados: 17
Autores: Sierra Rayne.
Grapevines (Vitis spp.) offer the potential for contributing to the North American prairie biomass based economy. While these regions are too cold for the traditional V. vinifera wine grape species, they are well-suited for more cold hardy varietals. The grapevines provide opportunities for high-value phytochemicals and platform chemicals (primarily stilbene based) as well as bioenergy production from resulting lignocellulosic residues. In a biorefinery concept, the &amp;#x27;front-end&amp;#x27; high-value phytochemicals could help subsidize the lower-value bioenergy production.
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2145/version/1

Normalization And Matching Of Chemical Compound Names
Provedor de dados: 17
Autores: Martin Golebiewski; Meik Bittkowski; Henriette Slogsnat; Jasmin Saric; Isabel Rojas; Wolfgang M&amp;#xfc;ller.
We have developed ChemHits (http://sabio.h-its.org/chemHits/), an application which detects and matches synonymic names of chemical compounds. The tool is based on natural language processing (NLP) methods and applies rules to systematically normalize chemical compound names. Subsequently, matching of synonymous names is achieved by comparison of the normalized name forms. The tool is capable of normalizing a given name  of a chemical compound and matching it against names in (bio-)chemical databases, like SABIO-RK, PubChem, ChEBI or KEGG, even when there is no exact name-to-name-match.
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics; Data Standards.
Ano: 2011
URL: http://precedings.nature.com/documents/6505/version/1

SNIPER SHOT PEGylation: TGase mediated site-specific conjugation of PEG to proteins
Provedor de dados: 17
Autores: Abhijeet Satwekar.
Commercially available recombinant protein drugs often cause immune reactions in the body which reduces their efficiency. Protein drugs can be PEGylated, (attachment of polyethylene glycol) to overcome this problem. PEGylation increases bioavailability by reduced immune reactions and decreased renal clearance [1]. So far the traditional approaches for PEGylation involve harsh reaction conditions which provide a heterogeneous product (PEG attached randomly to different sites) along with the formation of several byproducts. Due to heterogeneity, the PEGylated protein drug faces challenge for FDA approval. Therefore, there is an immense need to develop an approach which could generate a homogeneous PEGylated protein drug. &amp;#xd;&amp;#xa;The...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Pharmacology.
Ano: 2011
URL: http://precedings.nature.com/documents/5671/version/1

A New Method for Characterization of Natural Zeolites and Organic Nanostructure using Atomic Force Microscopy
Provedor de dados: 17
Autores: Domenico P. R. O. F. Fuoco.
In order to study and develop an economic solution to environmental pollution in water, a wide variety of materials were investigated. Natural zeolites emerge from that research as the best in class of this category. Zeolites are natural materials relatively abundant and non biodegradable, economic and good to perform processes of environmental remediation. This paper contains a full description of a new method to characterize superficial properties of natural zeolites of exotic provenience (Caribbean Islets) with atomic force microscopy (AFM). AFM works with the optical microscope simplicity and the high resolution typical of a transmission electron microscope (TEM). Structural information of mesoporous material is obtained using scanning and transmission...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6828/version/1

In-vitro Antifungal Activity of Some 1,3,5-triazine Derivatives
Provedor de dados: 17
Autores: Udaya Pratap Singh; Prashant Gahtori; Ramendra K. Singh.
A series of substituted phenylthiazolyl 1,3,5-triazine derivatives were screened for their _in-vitro_ antifungal activity (MIC and MFC) against four fungi viz. _Candida_ species (_C. albicans_ NCIM-3102, _C. glabrata_ NCIM-3266), _Cryptococcus neoformans_ NCIM-3542, and _Aspergillus niger_ NCIM-620 using modified broth microdilution method recommended by CLSI, with reference to  fluconazole and amphotericin B.
Tipo: Manuscript
Palavras-chave: Chemistry; Microbiology; Pharmacology.
Ano: 2011
URL: http://precedings.nature.com/documents/5751/version/1

Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental rate constants for atmospheric reactions with hydroxyl radicals (k~OH~). From the starting set of molecules, a final suite of 114 mono- and polyfunctionalized compounds provided converged neutral and cationic geometries without imaginary frequencies for all six levels of theory. NIST evaluated AIEs were available for 54 compounds, providing mean absolute AIE prediction errors of 0.31 (AM1), 0.28 (PM3), 0.50 (PM6), 0.36 (PDDG), 1.22 (HF/QZVP), and 0.20 eV (B3LYP/QZVP). Modest correlations were found between the experimental (r=-0.68, SE=0.81) and...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5447/version/1

Dust in the wind &amp;#x2013; drift of dust containing insecticides &amp;#x2013; a risk for honey bees (_Apis mellifera_ L.)?
Provedor de dados: 17
Autores: Pablo T. Georgiadis; Jens Pistorius; Udo Heimbach.
In late April 2008, dust drift containing insecticide resulted in the largest bee poisoning in Germany for 30 years. The reason for these incidents was the contamination of flowering bee forage plants with dust particles abraded from maize seeds treated with Clothianidin recorded in the Upper Rhine Valley, Baden-Wuerttemberg and in parts of Bavaria during sowing of maize.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;Clothianidin, an insecticidal active substance from the group of neonicotinoids, works as agonist at the nicotinic acetylcholine receptors with broad spectrum of efficacy. Clothianidin is also used as a seed dressing of maize (agent for seed treatment &amp;#x201c;Poncho Pro&amp;#xae;&amp;#x201d;; 1,.25 mg a.i. Clothianidin./kernel) for the control of the...
Tipo: Presentation
Palavras-chave: Chemistry; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5738/version/1

Aqueous Electrolyte Ionization over Extreme Ranges as Simple Fundamental Relation with Density and Believed Universal; Sodium Chloride Ionization from 0^o^ to 1000^o^C and to 1000 MPa (10000 Atm.)
Provedor de dados: 17
Autores: William L. Marshall.
The chemical nature of aqueous electrolyte ionization is illustrated by a simple relationship with water as a reactant believed to correlate ionization of aqueous sodium chloride approaching infinite dilution over the entire range of temperature and pressure [0 to 1000^o^C; 0.1 to 1000 MPa (10000 Atm)].  The derived equation accurately and smoothly describes the ionization constant of sodium chloride [_K_(NaCl)] in both water and water strongly diluted by inert solvent.  Effects of water density on ionization are quantitatively and simply described that oppose conventional theory that ionization is a function only of dielectric constant, and theorists should apply this simplicity with density in understanding aqueous electrolyte ionization.  There appears...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2476/version/1

Photoelectrochemical properties of melanin
Provedor de dados: 17
Autores: Arturo Solis; Maria E. Lara; Luis E. Rendon.
Melanin is to the animal kingdom like chlorophyll to the vegetal kingdom(1). Melanin collects energy from lower-energy radiation sources, kicks electrons into excited states, initiating a process that would end up producing chemical energy, similar to the way in which photosynthesis supplies energy to plants. However, the precise roles of melanin during this process are unknown. Here we show that the increase in the electron-transfer properties of melanin is independent of the energy of the incident photons. We found in controlled in vivo assays that melanin has the remarkable capability of converting lower-energy radiation towards a more useful form of energy. Furthermore, we found that melanin can break up water molecules and giving up energy suggesting...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/1312/version/1

Flaw-tolerance in silk fibrils explains strength, extensibility and toughness of spider silk
Provedor de dados: 17
Autores: Melis Arslan; Markus  J. Buehler.
Silk is an ancient but remarkably strong, extensible and tough material made from simple protein building blocks. Earlier work has shown that the particular molecular geometry of silk with a composite of semi-amorphous and nanocrystalline beta-sheet protein domains provides the structural basis for its characteristic softening-stiffening behavior and remarkable strength at the nanoscale. Yet, an open question remains as to how these nanoscale properties are upscaled so effectively to create strong, extensible and tough silk fibers. Here we discover that the geometric confinement of fibrils to &amp;#x2248;50-100 nm width and arranged in bundles to form larger-scale silk fibers, is the key to explaining the upscaling of the mechanical properties of silk from...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/5916/version/1

Lipid models for united-atom molecular dynamics simulations of protein
Provedor de dados: 17
Autores: Andreas Kukol.
Molecular dynamics (MD) simulations of biomolecules are performed at various levels of atomic detail from all-atom models to coarse grained models. United-atom models are at an intermediate level, in which non-polar hydrogen atoms are subsumed into their adjacent carbon-atom reducing the number of particles for a DPPC lipid molecule by 60%. United-atom models of the lipids DPPC, DMPC, POPC and POPG in the GROMOS96 53a6 force field were developed, that reproduced experimental properties of lipid bilayers without assumption of a constant surface area or inclusion of surface pressure. In the absence of experimental data a&amp;#x9;surface&amp;#x9;per lipid area for the negatively charged POPG of 0.700&amp;#xb1;0.007 nm2 was obtained&amp;#x9;that is higher than...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/5977/version/1

Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas to solution phase Gibbs free energies of solvation at 298.15 K for transfer of six representative combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) were calculated at the Gaussian-4 (G4) level of theory using the IEFPCM-UFF, CPCM, and SMD implicit solvent models for 178 organic solvents. The IEFPCM-UFF and CPCM models yield similar free energies of solvation for all six compounds in each of the solvents considered, having maximum absolute intra-solvent deviations &amp;#x3c;1.6 kJ mol^-1^. Substantial free energy of solvation differences were observed between the IEFPCM-UFF/CPCM and SMD models, with maximum absolute intra-solvent deviations up to 45.5 kJ mol^-1^. The IEFPCM-UFF and CPCM models displayed strong free energy of...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5227/version/1

An albumin-derived peptide scaffold capable of binding and catalysis
Provedor de dados: 17
Autores: Immacolata Luisi; Silvia Pavan; Giampaolo Fontanive; Alessandro Tossi; Fabio Benedetti; Adriano Savoini; Elisa Maurizio; Riccardo Sgarra; Daniele Sblattero; Federico Berti.
We have identified a 101-amino-acid polypeptide derived from the sequence surrounding the IIA binding site of human albumin. The polypeptide contains residues that make contact with ligands as warfarin in the parent protein, and eight cysteine residues to form disulfide bridges, which stabilize the polypeptide structure. Seventy-four amino acids are located in six [alpha]-helical regions, with the remaining amino acids forming six connecting coil/loop regions. Codon usage optimization was used to express a GST fusion protein in E. coli in yields as high as 4 mg/l. This fusion protein retains its structural integrity and aldolase activity, the ability to direct the stereochemical outcome of a diketone reduction, and its binding capacity to warfarin and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/6894/version/1

Comparative semiempirical, ab initio, and DFT study on the thermodynamic properties of linear and branched PFSA/Fs, PFCA/Fs, and perhydroalkyl sulfonic acids, alkanes, and alcohols
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear and branched perfluorinated and perhydrogenated alkyl compounds. The semiempirical AM1, PM3, and PM6 methods all consistently and accurately predict that branched alkyl compounds will generally be more thermodynamically stable than their linear counterparts. In contrast, HF and B3LYP calculations with the 6-31G(d,p), 6-31++G(d,p), and 6-311++G(d,p) basis sets predict that linear isomers will be more stable than branched analogs. These different linear versus branched perfluoroalkyl/perhydroalkyl thermodynamic property trends between semiempirical and ab initio/DFT...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3928/version/1

NIR Calibrations for Soybean Seeds and Soy Food Composition Analysis: Total Carbohydrates, Oil, Proteins and Water Contents [v.2]
Provedor de dados: 17
Autores: I. C. Baianu; Jun Guo; Randall L. Nelson; Tiefeng You; Doina M. Costescu.
Conventional chemical analysis techniques are expensive, time consuming, and often destructive. The non-invasive Near Infrared (NIR) technology was introduced over the last decades for wide-scale, inexpensive chemical analysis of food and crop seed composition (see Williams and Norris, 1987; Wilcox and Cavins, 1995; Buning and Diller, 2000 for reviews of the NIR technique development stage prior to 1998, when Diode Arrays were introduced to NIR). NIR spectroscopic measurements obey Lambert and Beer&amp;#x2019;s law, and quantitative measurements can be successfully made with high speed and ease of operation. NIR has been used in a great variety of food applications. General applications of products analyzed come from all sectors of the food industry...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Pharmacology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6611/version/2

Pioneer Discovery of secondary gold deposits-unique bacterioforms andplacers in north Goa from deep coremetabiosphere
Provedor de dados: 17
Autores: Nandkumar M. Kamat.
Bacterioform secondary gold deposits were discovered in tilloid overlaying archaean base rock (metagraywacke) in Sanvordem rock formation, at the depth of 65 metres in north Goa , India and were confirmed optically as microbiogenic Gold. Multiple and unique forms were seen. This is claimed to be first report of bacterioform Gold in deep cores in Goa, India and Asia.
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Ecology; Genetics &amp; Genomics; Microbiology; Earth &amp; Environment; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/5497/version/1

Disruptive Strategies for Removing Drug Discovery Bottlenecks
Provedor de dados: 17
Autores: Sean Ekins; Chris L. Waller; Mary  P. Bradley; Antony J. Williams.
Drug Discovery is shifting focus from the industry to outside partners and in the process creating new bottlenecks, suggesting the need for a more disruptive overhaul. Technologies like high throughput screening (HTS) have moved to a larger number of academic and institutional laboratories in the US, with little apparent coordination or consideration of the outputs and creating a translational gap. While there have been collaborative public private partnerships in Europe to share pharmaceutical data, the USA has lagged behind. Sharing precompetitive computational models may be the next frontier to provide more confidence in the quality of the leads produced and attract investment. We suggest there needs to be an awareness of what research is going on in...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Bioinformatics; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/6961/version/1

Singlet-triplet excitation energies of substituted benzenes: A G4 theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Singlet-triplet adiabatic (AE~S-T~) and well-to-well (WWE~S-T~) excitation energies of variously substituted phenyl cations were calculated at the G4 level of theory. The G4 E~S-T~ estimates range from 19 to 40 kJ/mol higher than prior density functional theory based predictions for these cations, and suggest that E~S-T~ and ground state multiplicity structure-property trends for phenyl cations previously proposed in the literature may be incorrect. Among the substituents considered, meta-substituted phenyl cations with electron donating groups have singlet ground states, and are not isoenergetic with the corresponding triplet states as previously claimed. Depending on the functional group, ortho- or para- substituted phenyl cations may also be ground...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6449/version/1

Formulation and in vitro Evaluation of Eudragit L100 piroxicam
Provedor de dados: 17
Autores: Mostafa Saffari; Malihe Shahbazi; Mehdi Shafiee Ardestani.
The aim of this study was to formulate and evaluate controlled release preparations of a water-insoluble drug using Copolymers synthesized from acrylic and methacrylic acid&amp;#xd;&amp;#xa;esters (Eudragit L 100) as the retardant material. Microspheres were prepared by solvent evaporation method using an alcohol / liquid paraffin system. Span60 was used as the droplet stabilizer. The prepared microspheres were characterized for their micromeritic properties and drug loading, as well as by differential scanning calorimetry. The in vitro release studies were performed first in pH1.2 and then pH 6.8, phosphate buffer. The prepared microspheres were yellow, and spherical in shape. The drugloaded microspheres showed 71-85% of entrapment and release was...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/1544/version/1

High-Value Phytochemicals from Grape Cane Waste: Potential Value-Added Viticultural Sources of Trans-Resveratrol and Trans-e-Viniferin with Medicinal and Anti-Phytopathogenic Applications
Provedor de dados: 17
Autores: Sierra Rayne.
Grape canes as agricultural waste from commercial viticultural activities represent a potentially important source of the well-known medicinal and anti-phytopathogenic stilbene compounds trans-resveratrol and trans-e-viniferin. Reports in the literature suggest that concentrations of these compounds range up to 5 mg/g dw and 2 mg/g dw, respectively, and can be quantitatively extracted from the cane residue using low-cost, environmental benign, and non-toxic aqueous alcoholic solvent systems such as ethanol:water mixtures. With current commercial values of  these compounds between US$2,000 to US$3,000 per kg, established stilbene yields from cane waste could represent an agricultural coproduct valued at US$2,000 to US$3,000 per hectare of production. At the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Pharmacology; Earth &amp; Environment.
Ano: 2007
URL: http://precedings.nature.com/documents/636/version/1

ExO: An Ontology for Exposure Science
Provedor de dados: 17
Autores: Carolyn J. Mattingly; Thomas  E. McKone; Michael Callahan; Judith  Blake; Elaine A. Cohen Hubal.
An ontology is a formal representation of knowledge within a domain and typically consists of classes, the properties of those classes, and the relationships between them.  Ontologies are critically important for specifying data of interest in a consistent manner, thereby enabling data aggregation, analysis and exchange.  An exposure ontology, consistent with those being used in toxicology and other health sciences, is required to formally represent exposure concepts, the relationships between these concepts and most important, the relationships between exposure, susceptibility, and toxicology information.  A successful exposure ontology must facilitate the semantic retrieval of exposure data in the context of environmental health science, medical...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Genetics &amp; Genomics; Bioinformatics; Earth &amp; Environment; Data Standards.
Ano: 2011
URL: http://precedings.nature.com/documents/6321/version/1

Fast and Scriptable Molecular Graphics in Web Browsers without Java3D
Provedor de dados: 17
Autores: Egon Willighagen; Miguel Howard.
Jmol is a free, open source molecule viewer for chemistry and biochemistry. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. The software consists of three parts: the JmolApplet is a web browser applet that can be integrated into web pages; the Jmol application is a standalone Java application that runs on the desktop; and the JmolViewer is a development tool kit that can be integrated into other Java applications.
Tipo: Manuscript
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/50/version/1

Two Rules on the Protein-Ligand Interaction
Provedor de dados: 17
Autores: Xiaodong Pang; Linxiang Zhou; Lily Zhang; Lina Xu; Xinyi Zhang.
So far, we still lack a clear molecular mechanism to explain the protein-ligand interaction on the basis of electronic structure of a protein. By combining the calculation of the full electronic structure of a protein along with its hydrophobic pocket and the perturbation theory, we found out two rules on the protein-ligand interaction. One rule is the interaction only occurs between the lowest unoccupied molecular orbitals (LUMOs) of a protein and the highest occupied molecular orbital (HOMO) of its ligand, not between the HOMOs of a protein and the LUMO of its ligand. The other rule is only those residues or atoms located both on the LUMOs of a protein and in a surface pocket of a protein are activity residues or activity atoms of the protein and the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2728/version/1

Control in technological systems and physical intelligence: an emerging theory
Provedor de dados: 17
Autores: Bradly Alicea.
The transduction and processing of physical information is becoming important in a range of research fields, from the design of materials and virtual environments to the dynamics of cellular microenvironments. Previous approaches such as morphological computation/soft robotics, neuromechanics, and embodiment have provided valuable insight. This work approaches haptic, proprioception, and physical sensing as all part of the same subject. In this presentation, three design criteria for applying physical intelligence to engineering applications will be presented. These criteria have several properties in common, which inspires two types of end-effector model: stochastic (based on a spring) and deterministic (based on a piezomechanical array). The generalized...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Molecular Cell Biology; Neuroscience.
Ano: 2011
URL: http://precedings.nature.com/documents/5910/version/1

Getting The Most Out of Your Research
Provedor de dados: 17
Autores: Folarin A. Erogbogbo.
Research is the cornerstone of invention, facilitator of innovation, and mother of discovery. Even though many students are competent in advancing through the class room and getting good grades, excellent research requires a different set of attitudinal and academic skills. This workshop, &amp;#x22;Get the most out of your research&amp;#x22; is an outstanding program developed from extensive time spent with brilliant scientists and a wide variety of mentored students.  Familiarize yourself with the fine points of this workshop and arm yourself for a successful research career.
Tipo: Presentation
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/5702/version/1

Isoglitter
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro; Bin Wen.
Described herein is a novel crystalline pattern in space group Ammm, that is a model of a C allotrope. This so-called isoglitter structure-type is a model of a graphite-diamond hybrid. A DFT geometry optimization and band structure calculation indicates that the lattice is metallic in a C realization.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6483/version/1

Theoretical studies in the molecular Platonic solids: Pure and mixed carbon, nitrogen, phosphorus, and silicon tetrahedranes
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Calculations were conducted at the G4MP2 and G4 composite method levels of theory on the 35 potential carbon, nitrogen, silicon, and phosphorus tetrahedrane derivatives with the general form C~a~N~b~Si~c~P~d~H~(4-b-d)~ (where a+b+c+d=4). At both levels of theory, optimized electronic ground state neutral singlet gas phase (298.15 K, 1 atm) geometries were obtained for 24 of the 35 possible C/N/Si/P tetrahedrane derivatives. Corresponding enthalpies of formation were calculated using the atomization method. Triplet state neutral tetrahedron starting geometries for all compounds either resulted in cage opening or failed to converge. Only 9 cationic and 3 anionic forms converged to stable geometries that retained the tetrahedron cage and were absent imaginary...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6299/version/1

Apply of Textmining Method to Study the Roles in Improving the Health by Lactoferrin, a Multi-Functional Milk Protein
Provedor de dados: 17
Autores: Kei-ichi K. Shimazaki; Tatsuya T. Kushida; Koji K. Yamauchi; Toshihisa T. Takagi.
Lactoferrin is a metal-binding glycoprotein found in milk, blood and other exocrine secretions.  This is a multi-functional protein that exhibits many activities such as: anti-microbial, anti-viral, immunomodulatory, anti-inflammatory, anti-tumor, anti-metastatic, cell growth-promoting, and anti-oxidant activities, as well as regulation of granulopoiesis and iron absorption, etc.  To date, a number of academic reports concerning the biological activities of lactoferrin have been published and are easily accessible through public databases.  In order to overcome the information overload associated with lactoferrin information, we have applied the text mining method to the accumulated lactoferrin literature.  To this end, we used the information extraction...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5100/version/1

Phosphate rich organic manure as fertiliser
Provedor de dados: 17
Autores: DMR Sekhar; Y Dassin; Lutfi  Momani; Abu  Hamatteh.
Certain types of rock phosphates of sedimentary origin are applied to acidic soils as fertilizer directly. Recent research in India showed that high grade rock phosphate in fine size when used as a mix with organic manure works as efficiently as di-ammonium phosphate (DAP) in alkaline soils. The rock phosphate from Jhamarkotra, India (sedimentary origin), Egypt (sedimentary origin) and South Africa (volcanic origin) showed good agronomic efficiency when used as Phosphate Rich Organic Manure (PROM). Further PROM shows equal residual effect. The results of efficiency of PROM made using two grades (+ 24% P2O5 and 34% P2O5) of rock phosphate mineral from Jordan show that low grade rock phosphate slimes are as effective as high grade phosphate concentrate when...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2411/version/1

Seminal Plasma Proteins
Provedor de dados: 17
Autores: P Perumal.
The ejaculated semen consists of two major components viz. sperm cells (spermatozoa) and the fluid part obtained after centrifugation called seminal plasma. The spermatozoa originate from the semniferous tubule and are suspended in the seminal plasma. The seminal plasma is composed of secretions contributed by the testis, epididymis, seminal vesicles, ampullae, prostate and bulbourethral glands. About 60-80 % of the ejaculated semen of the bull originates from these sources. Seminal plasma is a highly complex biological fluid containing proteins, amino acids, enzymes, fructose and other carbohydrates, lipids, major minerals and trace elements. Seminal plasma proteins partly originates from the blood plasma by exudation through the lumen of the male genital...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7001/version/1

ADME/Tox WEB in silico predictions of longer chain perfluoroalkyl carboxylic acid pKa values are more accurate than other computational methods
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Perfluoroalkyl carboxylates are contaminants whose environmental fate and toxicological effects are of broad interest within the academic, industrial, and governmental science and regulatory communities. In addition, coupled perfluoroalkyl and carboxylate moieties are often used in medicinal chemistry as part of the drug design process. However, to date there has been a notable absence of reliable acidity constant estimation programs for these compounds. Here we report that the ADME/Tox WEB method for in silico pKa value predictions is more accurate than the PM6, SPARC, and COSMOtherm methods for the longer chain perfluoroalkyl carboxylic acids, suggesting this may be a good general acidity constant estimation approach for these compounds.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/2936/version/1

Consortium for Functional Glycomics Overview
Provedor de dados: 17
Autores: James C. Paulson.
This presentation provides an overview of the Consortium for Functional Glycomics.
Tipo: Presentation
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/11/version/1

Origin of nanosized diamonds in interstellar space and low-pressure-temperature Earth rocks
Provedor de dados: 17
Autores: Sergei Simakov.
Nanosized diamond particles in the interstellar space and in the Earth rocks related with water presence. In the paper proposed the model of the nanosized diamond particle formation from oxidized water-carbon dioxide gaseous mixtures.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/4064/version/1

Eutrophication: Can nanophosphorous control this menace?
Provedor de dados: 17
Autores: Deepika  Bhalla; Siddhartha  S. Mukhopadhyay.
Eutrophication is a threat to quality of surface and ground water bodies (SWB) and to bio-diversity of the aquatic eco-system. One of the causes of P accumulation in SWB is its excess application as a fertilizer on agricultural lands. Phosphorus buffering also contributes to eutrophication and remains a major problem years after the release of P is brought under control. It could be discerned from many experiments conducted world over that addition of small amount of P can remove excess P from soils, provided the solution P is maintained in such a manner that productivity is sustained, and nano-P could possibly play a role in it. In such endeavours, P must be applied to soils in amount exact to the requirement of crop. Of course ecological cautions of use...
Tipo: Presentation
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3763/version/1

Isolation of Acidic, Basic and Neutral Metalloproteins by QPNC-PAGE
Provedor de dados: 17
Autores: Bernd Kastenholz; David E. Garfin.
A standard protocol for isolating metalloproteins in complex biological samples is presented using quantitative preparative native continuous polyacrylamide gel electrophoresis (QPNC-PAGE)
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Pharmacology; Plant Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4617/version/1

Polyethylenimine-Modified Multiwalled Carbon Nanotubes for Plasmid DNA Gene Delivery
Provedor de dados: 17
Autores: Bo-Zhang  Yu; Ji-Fei Ma; Wen-Xin Li.
An efficient molecular delivery technique based on the transporting high-molecular-weight PEI 600K-modified multiwalled carbon nanotubes (PEI 600K-MWCNTs) into cell membranes is reported. The PEI 600K-MWCNTs exhibit low cytotoxicity and its associated plasmid DNA (pDNA) is delivered to cells efficiently, and the green fluorescent protein (GFP) levels up to 18 times higher than that of naked DNA were observed.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/2753/version/1

Reaction Attempts Book
Provedor de dados: 17
Autores: Jean-Claude Bradley; Khalid Mirza; Andrew Lang; Tim Bohinski; David Bulger; Alisha Merchant; Emily Messner; Marshall Moritz; Shannon Oseback; Rikesh Parikh; Mitesh Shah.
This book is a compilation of Ugi reactions attempted for the UsefulChem Project mainly in the Bradley laboratory at Drexel University. This includes failed, inconclusive or in progress reactions as well as those where a product was successfully isolated and characterized. The entries are sorted alphabetically based on reactants. Links are provided to the relevant lab notebook pages.  Future editions will include contributions from other sources as well.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4416/version/1

Effect Of Pre-freeze Addition Of Cysteine Hydrochloride And Reduced Glutathione On Post-thaw Sperm Parameters And Field Fertility In Jersey Crossbred Bull Semen
Provedor de dados: 17
Autores: P Perumal; S Selvaraju; A.K. Barik; D. N.  Mohanty; Srinibas Das; P.C. Mishra.
The present study was aimed to assess the effect of pre-freeze addition of cysteine hydrochloride and glutathione (GSH) on post-thaw sperm functional parameters and field fertility. The experimental bulls aged 4 to 6 years were used for the present study. A total of 36 ejaculates, 6 ejaculates from each bull (n=6) were collected and divided in to three groups, group I (control), group II (5mM cysteine hydrochloride) and group III (5mM GSH). The extended semen samples were added with @5mM additives, filled in mini straw using automatic filling and sealing machine (IMV, France) and cryopreserved in liquid nitrogen. Post-freeze seminal traits were also recorded after thawing at 37oC for 30 seconds. Post thaw livability was significantly (p&amp;#x3c; 0.01)...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7009/version/1

Towards automatic classification within the ChEBI ontology
Provedor de dados: 17
Autores: Janna Hastings; Paula de Matos; Marcus Ennis; Christoph Steinbeck.
*Background*&amp;#xd;&amp;#xa;Appearing in a wide variety of contexts, biochemical &amp;#x27;small molecules&amp;#x27; are a core element of biomedical data. Chemical ontologies, which provide stable identifiers and a shared vocabulary for use in referring to such biochemical small molecules, are crucial to enable the interoperation of such data. One such chemical ontology is ChEBI (Chemical Entities of Biological Interest), a candidate member ontology of the OBO Foundry. ChEBI is a publicly available, manually annotated database of chemical entities and contains around 18000 annotated entities as of the last release (May 2009). ChEBI provides stable unique identifiers for chemical entities; a controlled vocabulary in the form of recommended names (which...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3525/version/1

Acute Toxicity of Perfluorooctane Sulfonic Acid on Early Life Stages of Daphnia Magna, Siriella Armata, Paracentrotus Lividus Sea Urchin, and Turbot (Scophthalmus Maximus L.).
Provedor de dados: 17
Autores: Lazhar Mhadhbi; Sara P&amp;#xe9;rez Fernandez; Diego Real Conde; Moncef Boumaiza; Ricardo Beiras.
Perfluorooctane sulfonate (PFOS) is a persistent organic pollutant whose potential toxicity is causing great concern. In the present study, we used two crustaceans (_Daphnia magna_, _Siriella armata_), echinoid embryos (_Paracentrotus lividus_) and turbot (_Scophthalmus maximus L._) embryos and larvae to investigate the acute toxicity of this compound. The marine species _S. armata_ exhibited greater sensitivity than the freshwater species _D. magna_. In the 48-h acute toxicity test the median lethal concentration was 10.96 mg/L for _S. armata_ and 87.46 mg/L for _D. magna_. In the 96h toxicity test, turbot showed the lowest EC50 (0.155 mgL-1), whilst the EC50 for _S. armata_ was 7.92 mgL-1 which was approximately three times lower than that for sea urchin...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4657/version/1

Biodegradable Luminescent Silicon Quantum Dots for Two Photon Imaging Applications
Provedor de dados: 17
Autores: Chen-An  Tien; Folarin Erogbogbo; Ching-Wen  Chang; Priscilla  Adjei-Baffour; Wing-Chueng Law; Mark T. Swihart.
Cadmium- and lead-based quantum dots are normally coated for biological applications, because their degradation may result in the release of toxic heavy metal ions. Here, we synthesize silicon quantum dots that are expected to biodegrade to non-toxic products. A chitosan coating is used to render the silicon quantum dots stable in storage conditions and biodegradable at physiological conditions. The applications of these particles are demonstrated in cellular imaging with single and two-photon excitation. These results open the door for a new generation of silicon quantum dots that may have a wide variety of applications derived from the flexibility of chitosan.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7012/version/1

Polymerase-endonuclease amplification reaction for large-scale enzymatic production of antisense oligonucleotide
Provedor de dados: 17
Autores: Xiaolong Wang; Deming Gou.
Synthetic oligonucleotides are contaminated with highly homologous failure sequences. Oligonucleotide synthesis is difficult to scale up because it requires expensive equipments, hazardous chemicals, and tedious purification process. Here we report a novel thermocyclic reaction, polymerase-endonuclease amplification reaction (PEAR), for the amplification of oligonucleotides. A target oligonucleotide and a tandem repeated antisense probe are subjected to repeated cycles of denaturing, annealing, elongation and cleaving, in which thermostable DNA polymerase elongation and strand slipping generate duplex tandem repeats, and thermostable endonuclease (PspGI) cleavage releases monomeric duplex oligonucleotides. Each round of PEAR achieves &amp;#x3e;100-fold...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3711/version/1

Biomimetic assemblage of nucleobase 5-fluorouracil into nano-size three-dimensional particles
Provedor de dados: 17
Autores: Arun Chauhan; Swaleha Zubair; Qamar Zia; Saba Tufail; Asif Sherwani; Mohammad Sajid; Mohammad Owais.
Biomimetic nano-assembly formation offers a convenient and bio friendly approach to fabricate complex structures from simple components with sub-nanometer precision. Recently, extract from cells of microorganism/plant origin have emerged as a simple and viable route for the synthesis of metal and inorganic material nano-particles. In the present study, we have extended biological synthesis of nano-particles to organic molecules, namely the anticancer agent, 5-fluorouracil (5-FU) using Aloe vera leaf extract. The formation of 5-FU nano- particles was assessed by UV, FT-IR and fluorescence spectroscopic techniques. Transmission electron microscopy and atomic force microscopic techniques confirmed nano-size of the synthesized particles. Importantly, the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Molecular Cell Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6182/version/1

Consensus virtual screening approaches to predict protein ligands
Provedor de dados: 17
Autores: Andreas Kukol.
In order to exploit the advantages of receptor-based virtual screening, namely time/cost saving and specificity, it is important to rely on algorithms that predict a high number of active ligands at the top ranks of a small molecule database. Towards that goal consensus methods combining the results of several docking algorithms were developed and compared against the individual algorithms. Furthermore, a recently proposed rescoring method based on drug efficiency indices was evaluated. Among AutoDock Vina 1.0, AutoDock 4.2 and GemDock, AutoDock Vina was the best performing single method in predicting high affinity ligands from a database of known ligands and decoys. The rescoring of predicted binding energies with the water/butanol partition coeffcient...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/5979/version/1

Re-evaluating the list of high-production chemicals predicted to become Arctic contaminants
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The large number of historical and current organic chemicals in commerce, and the ability of these compounds to make their way from industrial to remote regions, has resulted in concerted efforts to predict which chemicals have the capacity to migrate from where they are used/disposed to areas such as the Arctic. A suite of 120 high production volume chemicals has been recently screened from an initial dataset of &amp;#x3e;100,000 compounds and listed as potential Arctic contaminants. In the current work, we critically assess members of this proposed list for their possible rapid reactivity in environmental systems that would prevent substantial accumulation or transport in the environment and accumulation in vivo, as well as whether the investigated...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4436/version/1

Applications Of Microspectroscopy, Hyperspectral Chemical Imaging And Fluorescence Microscopy In Chemistry, Biochemistry, Biotechnology, Molecular And Cell Biology
Provedor de dados: 17
Autores: I. C. Baianu.
Chemical imaging is a technique for the simultaneous measurement of spectra (chemical information) and images or pictures (spatial information)^1,2^. The technique is most often applied to either solid or gel samples, and has applications in chemistry, biology^3-8^, medicine^9,10^, pharmacy^11^ (see also for example: Chemical Imaging Without Dyeing), food science, Food Physical Chemistry, Biotechnology^12,13^, Agriculture and industry. NIR, IR and Raman chemical imaging is also referred to as hyperspectral, spectroscopic, spectral or multi-spectral imaging (also see micro-spectroscopy). However, other ultra-sensitive and selective, chemical imaging techniques are also in use that involve either UV-visible or fluorescence microspectroscopy.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6593/version/1

Prebiotic Organic Globules
Provedor de dados: 17
Autores: Marie-Paule Bassez; Yoshinori Takano.
Analogs of organic globules observed in carbonaceous chondrite meteorites and in interplanetary dust particles and of rod to spherical structures observed in terrestrial archean microstructures have been synthesized in our experiments conducted with proton irradiation on a mixture of simple inorganic constituants, CO, N2 and H2O. Our analyses of these laboratory organic globules show that the proton irradiation residue contains proteinous and non-proteinous amino acid precursors. On the basis of morphology, of hydrothermal and mineral environment, we suggest that the meteoritic organic globules and the archean carbon microstructures could be composed of amino acid precursors.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4694/version/1

Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The SPARC software program was benchmarked for calculating the solubilities of two representative polyaromatic hydrocarbons (PAHs), naphthalene and anthracene, in a range of organic solvents at various temperatures. Although SPARC was able to reasonably approximate the solubilities of naphthalene in some organic solvents, gross errors were obtained for other solvents. For anthracene, poor prediction performance was observed in all solvents considered. Overall, the results suggest that SPARC is currently not suitable for accurately predicting the solubilities of representative PAHs relevant for the petroleum sector in various organic solvents.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6648/version/1

Exciton Effects in Optical Absorption Spectra of Boron-Nitride Nanotubes
Provedor de dados: 17
Autores: Kikuo Harigaya.
Exciton effects are studied in single-wall boron-nitride (BN) nanotubes. Linear absorption spectra are calculated with changing&amp;#xd;&amp;#xa;the chiral index of the zigzag nanotubes. We consider the extended Hubbard model with atomic energies at the boron and nitrogen sites.&amp;#xd;&amp;#xa;Exciton effects are calculated using the configuration interaction technique. The Coulomb interaction dependence of the band gap,&amp;#xd;&amp;#xa;the lowest exciton energy, and the binding energy of the exciton are discussed. The optical gap of the (5,0) nanotube is about 6 eV&amp;#xd;&amp;#xa;at the onsite interaction U=2t with the hopping integral t=1.1 eV. The binding energy of the exciton is 0.50 eV for these parameters.&amp;#xd;&amp;#xa;This energy agrees...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3879/version/1

An OWL-DL Ontology for Classification of Lipids
Provedor de dados: 17
Autores: Hong-Sang Low; Christopher  J. O. Baker; Alexander Garcia; Markus R. Wenk.
Lipids can be systematically classified according to functional properties, structural features, biochemical origin or biological system. However Lipid nomenclature has yet to become a robust research tool since no rigorous definitions exist for membership of specific lipid classes. Lipids need to be defined in a manner that is systematic yet at the same time semantically explicit. We report on the reuse of existing lipid nomenclature, ontology describing chemical structure and the extension of the OWL-DL Lipid Ontology to support the classification of lipid molecules. We applied definitions, DL-axioms, to describe lipids classes and illustrate suitability of the ontology for the classification of Fatty Acyl lipids and Mycolic acids.
Tipo: Presentation
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2009
URL: http://precedings.nature.com/documents/3590/version/1

Developments in CFG glycan and pathogen polysaccharide arrays
Provedor de dados: 17
Autores: Ola Blixt.
This presentation summarizes developments in glycan and pathogen polysaccharide arrays at the Consortium for Functional Glycomics (CFG).
Tipo: Presentation
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/12/version/1

Chemical Topology of Crystalline Matter and the Transcendental Numbers &amp;#x3d5;  , e  and &amp;#x3c0;
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
This work is intended as a review and extension of the seminal work in chemical topology developed by the crystallographer A.F. Wells in the 20th century.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/1587/version/3

Performance of the major semiempirical, ab initio, and density functional theory methods in evaluating isomerization enthalpies for linear to branched heptanes
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The gas phase standard state (298.15 K, 1 atm) isomerization enthalpy prediction performance of the major semiempirical, ab initio, and density functional levels of theory was investigated using the linear to branched heptanes. The M062X density functional, MP2 (and higher) levels of Moller-Plesset perturbation theory, and the CBS and Gaussian-n composite methods are best suited for thermodynamic studies of alkane derivative isomerizations expected during the processing of petroleum, biomass, coal, or other fuels. Where large molecular systems prohibit the use of higher levels of theory, the PM6 and PDDG semiempirical methods may offer an appropriate computational cost-accuracy compromise. Non-M062X density functionals are not recommended for theoretical...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4865/version/1

A Novel NIR Spectroscopy Correlation Approach to Amino Acid Analysis of Soybean Proteins for  Composition Improvements-  (v.4)
Provedor de dados: 17
Autores: Valentin  Prisecaru; I. C. Baianu.
Amino acid NIR calibrations were developed in our Physical Chemistry of Foods Laboratory of the University of Illinois at Urbana for three selected amino acid groups that include essential amino acids for identified soybean accessions.  Conventional &amp;#x201c;wet chemistry&amp;#x201d; analytical methods are time-consuming and costly.  As a result, soybean breeders and researchers have an imperative need to utilize faster and less expensive methods. NIR Spectroscopy is a rapid and inexpensive method for composition analysis for academia and industry.  Recent advancements in instrumentation design, such as the application of the Diode Array (DA) technique and the Fourier Transform (FT) IR and NIR techniques, have significantly improved overall instrument...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Bioinformatics; Earth &amp; Environment; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6231/version/4

Singlet-triplet excitation energies of R~1~R~2~Si=Si silylene derivatives: A G4/W1BD theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Well-to-well (WWE~S-T~) and adiabatic (AE~S-T~) singlet-triplet excitation energies were calculated at the Gaussian-4 (G4) and W1BD levels of theory for a suite of mono- and disubstituted R~1~R~2~Si=Si silylene derivatives (where R~1~/R~2~=H, CH~3~, NH~2~, OH, and F), as well as H~2~C=Si and HN=Si. Reasonable agreement was obtained with prior E~S-T~ estimates at the CCSD(T)/6-311++G(d,p)//QCISD/6-31G(d) and B3LYP/AUG-cc-pVTZ//B3LYP/6-31+G(d) levels of theory. The G4/W1BD E~S-T~ are systematically higher than these prior estimates by between 1 to 5 kcal/mol, averaging positive deviations of about 1-2 and 3-4 kcal/mol from the CCSD(T) and B3LYP estimates, respectively. Qualitative ground state multiplicity agreement between the four levels of theory was...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6465/version/1

The nitrite anion: the key intermediate in alkyl nitrates degradative mechanism.
Provedor de dados: 17
Autores: Loris Grossi.
Alkyl nitrates, _in vivo_, are metabolized to yield nitric oxide, and thiol groups are considered necessary cofactors. This statement is based on studies that underline how these species potentiate hemodynamic responsiveness to nitrates in patients with ischemic heart disease. However, the role of thiols might be mediated by the formation of corresponding S-nitrosothiols, and a redox process is responsible for the nitrates&amp;#x27; degradation: an enzyme, probably the cytochrome P450, is involved _in vivo_. Here, we report evidence that, in vitro, no reaction between thiols and alkyl nitrates takes place, but that stronger reducing agents, such as iron (II) derivatives, are necessary: alkoxy radicals and the nitrite anion are the reaction intermediates....
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2007
URL: http://precedings.nature.com/documents/235/version/1

Near Infrared Reflectance Spectroscopy (NIRS) Determination of Isoflavone Contents for Selected Soybean Accessions
Provedor de dados: 17
Autores: I. C. Baianu; Jun  Guo; Tiefeng  You; Randall   L. Nelson.
Soybean isoflavones are of considerable interest in relation to their possible health effects in human diets. The rapid and economical determination of soybean isoflavone concentrations is essential for the investigation and development of soybean health foods as well as the selection of soybean seeds with optimal isoflavone levels for such foods. Fourier transforms near infrared reflectance spectroscopy (FT-NIRS) calibrations were developed for the rapid and cost-effective analysis of isoflavones in soybean seeds. FT-NIRS measurements were carried out in quadruplicate for 50 soybean lines selected from the USDA Soybean Germplasm Collection. The selected soybean seeds provided a wide range of isoflavone concentrations (from 0.3 to 6.0 mg/g) that is...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Plant Biology; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7048/version/1

New insight into DNA damage by cisplatin at the atomic scale
Provedor de dados: 17
Autores: Raji Heyrovska.
Cisplatin is cis-diamminedichloroplatinum (II) of chemical formula, Pt(NH3)Cl2, abbreviated as cis-DDP and known commercially as platinol. It is used widely as an anticancer drug for various types of cancer, ever since its discovery two centuries ago and has become a target of extensive researches. Transplatin, trans-DDP on the other hand, is found to be less or ineffective to treat cancers. Cisplatin is known to interact mainly with the N(7) nitrogen of guanine in nucleic acids, after a water molecule takes away one of the chlorines by hydrolysis. This initiates the damage of nucleic acids and eventually leads to apoptosis. However the way how this happens and why transplatin is less effective is not completely clear. Here the author brings some new...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2012
URL: http://precedings.nature.com/documents/6891/version/1

Potential role of 2,2&amp;#x27;-biphenylquinones in the carcinogenic/anti-cancer activity of dioxins
Provedor de dados: 17
Autores: Sierra Rayne.
Modes of carcinogenicity for the well-known environmental contaminant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) have been investigated over the past several decades. However, the mechanisms underlying TCDD carcinogenicity are still unclear. Recent work also suggests TCDD may have anti-cancer activity. Based on established photochemical generation of reactive 2,2&amp;#x27;-biphenylquinone intermediates from dioxins, a novel toxicological mechanism for TCDD that may be operative is proposed. 2,2&amp;#x27;-Biphenylquinones may be obtained via biochemical activation of dioxins such as TCDD, and these intermediates may play a role in expressing both the carcinogenic and anti-cancer activities of this important contaminant class. The broader research community...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1929/version/1

Comment on &amp;#x201c;On the Doubly Hydrogen Bonded Dimer of 7-Azaindole (0.1 M) as a Model for DNA Base Pairs in Acetonitrile Solutions at Rt&amp;#x201d;
Provedor de dados: 17
Autores: Oh-Hoon Kwon; Omar F. Mohammed.
In continuation of comments by Catal&amp;#xe1;n, the latest here questions the steady-state emission spectra of 7-azaindole, and hence the validity of non-concerted proton transfer. In this comment, we show that his results are at fault and not supportive of his claims. We provide possible causes of the misleading claims, including the contamination of the solvent with water moisture. We conclude by calling for an end to such practice, which is counter productive, as it does not follow the scholarly approach of science.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/2522/version/1

The CombiUgi Project and Closing the Open Science Loop
Provedor de dados: 17
Autores: Jean-Claude Bradley; Rikesh Parikh; Dan Zaharevitz; Rajarshi Guha.
This presentation combines 2 blog posts explaining the CombiUgi project and the predicted anti-tumor activity of a virtual library of 68,000 compounds.
Tipo: Presentation
Palavras-chave: Cancer; Chemistry; Bioinformatics.
Ano: 2007
URL: http://precedings.nature.com/documents/104/version/1

Technical Comments on &amp;#x201c;Greater Transportation Energy and GHG Offsets from BioelectricityThan Ethanol&amp;#x201d;
Provedor de dados: 17
Autores: Y-H Percival Zhang; Joe Rollin.
Campbell et al. [Report in Science 2009 (May 22),  324, 1055] analyzed two scenarios where bioenergy crops were used for transportation &amp;#x2013; (1) cellulosic ethanol production by biorefineries for internal combustion engines and (2) bioelectricity generation by power stations for electric motors. Their study suggests the latter approach offers more efficient energy utilization than the former.  We argue that the evaluation of a transportation system must be based on complicated metrics rather than only one or two factors. We suggest another out-of-the-box solution biomass carbohydrate-to-hydrogen-to-electricity as a key component of the future transportation sector.
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3725/version/1

Quantum Genetics and Quantum Automata Models of Quantum-Molecular Evolution Involved in the Evolution of Organisms and Species
Provedor de dados: 17
Autores: I. C. Baianu.
Previous theoretical or general approaches to the problems of Quantum Genetics and Molecular Evolution are considered in this article from the point of view of Quantum Automata Theory first published by the author in 1971 and further developed in several recent articles. The representation of genomes and Interactome networks in categories of many-valued logic LMn &amp;#x2013;algebras that are naturally transformed during biological evolution, or evolve through interactions with the environment provide a new insight into the mechanisms of molecular evolution, as well as organismal evolution, in terms of sequences of quantum automata.  Phenotypic changes are expressed only when certain environmentally-induced quantum-molecular changes are coupled with an...
Tipo: Manuscript
Palavras-chave: Cancer; Chemistry; Developmental Biology; Ecology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Evolutionary Biology; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7083/version/1

An approach able to escape the most common problem during protein Crystallization i.e. formation of salt crystal
Provedor de dados: 17
Autores: K. Awaneesh Singh; Patrick Celie; G. R. K. Rao; M. V. Jagannatham.
Formation and differentiation of salt crystal is a most common as well as challenging problem during protein crystallography. Although there are some methods used for their differentiation i.e. physical manipulation, birefringence, dye absorption and run a gel but all of them are totally depends on own perception and expertise as well as also require a good crystal (final stage crystal). To escape this problem the screening was done with PACT, JCSG and other automated screens as everyone do. But during optimization the additives/salts were ignored at first and optimization screen was made just based on different buffers and precipitant. After selecting suitable buffer, the type and percentage of precipitant was optimized. We got some ugly crystals and with...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4725/version/1

Novel NIR Spectroscopy Correlation Approach to Amino Acid Analysis of Soybean Proteins for  Composition Improvements
Provedor de dados: 17
Autores: I. C. Baianu; Valentin  Prisecaru.
Amino acid NIR calibrations were developed in our Physical Chemistry of Foods Laboratory of the University of Illinois at Urbana for three selected amino acid groups that include essential amino acids for identified soybean accessions.  Conventional &amp;#x201c;wet chemistry&amp;#x201d; analytical methods are time-consuming and costly.  As a result, soybean breeders and researchers have an imperative need to utilize faster and less expensive methods. NIR Spectroscopy is a rapid and inexpensive method for composition analysis for academia and industry.  Recent advancements in instrumentation design, such as the application of the Diode Array (DA) technique and the Fourier Transform (FT) IR and NIR techniques, have significantly improved overall instrument...
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6231/version/1

Extending the semi-empirical PM6 method for carbon oxyacid pKa prediction to sulfonic acids: Application towards congener-specific estimates for the environmentally and toxicologically relevant C1 through C8 perfluoroalkyl derivatives
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest; Ken J. Friesen.
A positive bias in the semi-empirical PM6 method for estimating pKa values of sulfonic acids was corrected by a correlation developed between non-adjusted PM6 pKa values and the corresponding experimentally obtained/estimated acidity constants for a range of representative alkyl, aryl, and halogen substituted sulfonic acids. Application of this correction to PM6 values allows for extension of this computational method to a new acid functional group.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/2922/version/1

Direct fluorophore conjugation to genomic DNA for microarray-based epigenomic profiling
Provedor de dados: 17
Autores: Vineet Gupta.
A methodology for microarray based epigenomic profiling is presented. The method relies on platinum-based fluorescence labeling reagents for direct (non-enzymatic) labeling of DNA and RNA. This is a work in progress and only preliminary data is presented here.
Tipo: Presentation
Palavras-chave: Biotechnology; Cancer; Chemistry; Molecular Cell Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/444/version/1

Predicting the Congener-Specific Environmental Behaviour of Perfluorinated Acid Contaminants Using Semi-Empirical Computational Methods
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest; Ken J. Friesen.
Perfluorinated acids (PFAs) are contaminants detected worldwide in a range of abiotic and biotic environmental matrices. The two major classes of PFAs include the perfluorinated carboxylic acids (PFCAs) and perfluorinated sulfonic acids (PFSAs), both of which are considered persistent and potentially bioaccumulative. Current research and regulatory efforts are focussed on the straight-chain members of each PFA class and homologue group, primarily because these congeners are the major components of technical mixtures and are also available as pure standards. However, the numerous potential branched congeners in each PFA class represent a poorly understood family of environmental contaminants whose environmental and toxicological properties may be more...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1956/version/1

Dielectric Constant of Water Discovered to be Simple Function of Density over Extreme Ranges from &amp;#x2013; 35 to + 600^o^C and to 1200 MPa (12000 Atm.), Believed Universal
Provedor de dados: 17
Autores: William L.  Marshall.
The experimental static dielectric constants (_[epsilon]_) of water formulated by Fern&amp;#xe1;ndez, et al., (1997-International Association for the Properties of Water and Steam, IAPWS), &amp;#x2013;35 to 600^o^C; 0.1 to 1200 MPa, are discovered to be closely described throughout by a simple equation of density (_[rho]_), presented here, and agreeing with their reported calculated (extrapolated) values to 923^o^C.  Eight limiting boundary conditions are observed.  Values of _[epsilon]_ follow isothermal straight-line slopes of log (_[epsilon]_ &amp;#x2013; 1) vs log _[rho]_ down to densities of 0.25 g cm^-3^ water, even in dioxane-water solutions.   At lower densities, all slopes curve asymptotically in approaching unity, while becoming unity throughout...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2472/version/1

Quantification of growth hormone in serum by isotope dilution mass spectrometry
Provedor de dados: 17
Autores: Cristian Arsene; Andr&amp;#xe9;  Henrion; Nina Diekmann; Jenny Manolopoulou; Martin Bidlingmaier.
Inter-assay variation of antibody based routine tests is hampering comparability of measurement results for growth hormone (GH) between different laboratories and decision making in clinical practice. Here it is demonstrated, that quantification of GH by isotope dilution mass spectrometry (IDMS) constitutes a way to precise and reliable results which can be referred to in evaluation of  performance of commercial test kits. With the IDMS method developed, tryptic cleavage products YSFLQNPQTSLCFSESIPTPSNR (T6) and LEDGSPR (T12) of GH are quantified by LC/MS-MS using the isotopically labeled forms of the peptides as internal standards. The GH cleavage fragments are obtained by whole-serum tryptic proteolysis and then extracted from the resulting mixture by...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/4050/version/1

Determination of Isoflavone Contents for Selected Soybean Lines and Soy Foods by  Fourier Transform Near Infrared Reflectance Spectroscopy
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng You; Randall L. Nelson.
Soybean isoflavones are of considerable interest in relation to their possible health effects in human diets. Rapid and economical determination of soybean isoflavone contents is essential for breeding and selection of soybean seeds with optimal isoflavone levels for food applications. Fourier Transform Near Infrared Spectroscopy (FT-NIR) calibrations were developed for rapid and reliable analysis of soybean isoflavone content. Our isoflavone calibrations are characterized by low standard errors (&amp;#x3c;0.02%) and high degrees of correlation (&amp;#x3e;99%).
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Immunology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6194/version/1

Detection systems cross reacting with peptides - Analysis at the amino acid level
Provedor de dados: 17
Autores: Carsten C. Mahrenholz; Victor  Tapia; Rolf Stigler; Rudolf Volkmer.
There are several methods commonly used to measure protein-protein interactions and binding affinities. Quite contrary to most of these methods, protein- and peptide arrays on cellulose membranes or glass slides are suitable for high-throughput measurement, as they provide a higher density of probes and a multitude of peptide-protein interactions can be measured in parallel [1]. The most important application of the SPOT synthesis technique is to simultaneously detect a high number of peptides that have a strong binding affinity to defined targets. The validity of the results, however, depends on the ability of the detection system to indicate binding events whilst not interfering with the experiment itself through cross reaction. We tested three common...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4448/version/1

A Critical Evaluation of Clinical Trials in Cancer and Pharmacogenomics
Provedor de dados: 17
Autores: I. C. Baianu.
A critical overview of recent clinical trials in cancer is presented focused on signaling pathways blockers or inhibitors with a view to developing successful clinical trials employing personalized cancer therapies. Rational, pharmacogenomic strategies in cancer trials should be adopted that include specific molecular targeting based on adequate data for, and detailed modeling of, cancer cell genomes, modifications of cancer signaling pathways and epigenetic mechanisms. Novel translational oncogenomics research is rapidly expanding through the application of highly sensitive and specific advanced technology, research findings and computational tools and complex models to both pharmaceutical and clinical problems. Multiple sample analyses from several...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Pharmacology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7052/version/1

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Provedor de dados: 17
Autores: Jean-Claude Bradley; Cameron Neylon; Rajarshi Guha; Antony J. Williams; Bill Hooker; Andrew S. I. D. Lang; Brent Friesen; Tim Bohinski; David Bulger; Matthew Federici; Jenny Hale; Jenna Mancinelli; Khalid B. Mirza; Marshall J. Moritz; Daniel Rein; Cedric Tchakounte; Hai T. Truong.
This book contains the results of the Open Notebook Science Solubility Challenge. All experimental measurements are provided with a link to either the laboratory notebook page where the experiment was carried out or to a literature reference.  The Challenge was sponsored by Submeta, Nature and Sigma-Aldrich.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4243/version/1

Preservation of C Hexagons in C Allotrope Transformations
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
In this Letter is described the analogous hexagon preserving C allotrope transformations of graphite to diamond, as a packing of C spheres on the one hand, and alternatively C nanotubes to the C allotrope hexagonite, as a packing of C cylinders on the other hand.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6481/version/1

Cellular delivery of antibodies: effective targeted subcellular imaging and new therapeutic tool
Provedor de dados: 17
Autores: Marzia  Massignani; Irene Canton; Nisa Patikarnmonthon; Nicholas J. Warren; Steven P. Armes; Andrew L. Lewis; Giuseppe Battaglia.
It is already more than a century since the pioneering work of the Nobel Laureate Ehrlich gave birth to the side chain theory1, which helped to define antibodies and their ability to target specific biological sites. However, the use of antibodies is still restricted to the extracellular space due to the lack of a suitable delivery vehicle for the efficient transport of antibodies into live cells without inducing toxicity. In this work, we report the efficient encapsulation and delivery of antibodies into live cells with no significant loss of cell viability or any deleterious affect on the cell metabolic activity. This delivery system is based on poly(2-(methacryloyloxy)ethyl phosphorylcholine)-block-(2-(diisopropylamino)ethyl methacrylate), (PMPC-PDPA),...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Immunology; Pharmacology.
Ano: 2010
URL: http://precedings.nature.com/documents/4427/version/1

A Bacterial Enzyme Catalyzing Double Reduction of a &amp;#x3b2;,&amp;#x3b4;-Diketo Ester with Unprecedented Stereoselectivity
Provedor de dados: 17
Autores: Xuri Wu; Nan Liu; Yunmian He; Yijun Chen.
Various ketoreductases exclusively participate in all common biological events, and they are a class of important biocatalysts for the production of chiral alcohols. While many types of ketoreductase have been extensively studied and their functions, properties and utilities have been well known, the capability of stereoselectively reducing two carbonyl groups in the same diketohexanoate ester molecule to form a dihydroxy product by a single ketoreductase has not been evidently characterized. Here we show that a unique and novel enzyme, diketoreductase, was cloned from Acinetobacter baylyi, heterogeneously expressed in _Escherichia coli_ and purified to homogeneity. The diketoreductase is up to 78% homologous to bacterial 3-hydroxyacyl coenzyme-A...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Microbiology.
Ano: 2010
URL: http://precedings.nature.com/documents/1697/version/2

Ionization effects on the partitioning behavior of food and beverage aroma compounds between aqueous phases and air and organic matrices
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Aroma compounds in the Flavornet database were screened for ionizable functional groups such as carboxylic acids, aliphatic and aromatic amines, phenols, alcohols, and thiols. Of the 738 aroma compounds listed in this database, 101 molecules have ionizable moieties with estimated monomeric aqueous pK~a~ values ranging between 1.75 and 10.97. pH dependent effective air/water partitioning coefficients (K~aw,eff~) and n-octanol/water partitioning coefficients (D~ow~) were estimated for all ionizable aroma compounds over the pH range from 0 to 14. The ionizable aroma compounds display a broad range of K~aw,eff~ (1.8&amp;#xd7;10^-23^ to 6.1 atm M^-1^) and log D~ow~ (-6.2 to +7.2 units) values. For many aroma compounds, pH dependent ionization will have a...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6269/version/1

Phytochemical Approach and Bioanalytical Strategy to Develop Chaperone-Based Medications
Provedor de dados: 17
Autores: Bernd Kastenholz.
Currently, no pharmaceuticals for the etiological treatment of degenerative protein-misfolding diseases (e.g., ALS, Alzheimer&amp;#x2019;s or prion diseases) are commercially available. Therefore, in this technical note theoretical considerations and practical approaches concerning the development of chaperone-based medications from medicinal plants (e.g., Ginkgo biloba) are reviewed and discussed in detail. Phytochaperones and other agents isolated from medicinal plants are proposed to serve as the general basis of drug development in protein-misfolding diseases.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Plant Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1431/version/2

Geometries of the perchlorinated and perbrominated C~3~ through C~6~ n-alkanes: A comparative density functional theory study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atm) geometries of the perchlorinated and perbrominated C~3~ through C~6~ n-alkanes were calculated using the B3LYP, B97D, M062X, and PBE0 density functionals with the 6-311++G(d,p) basis set. For both halogen classes and at all levels of theory, the C~3~ compounds adopt a trans conformation analogous to that of perfluoropropane. Similar to their perfluorinated counterparts, the perchlorinated and perbrominated C~4~ through C~6~ n-alkanes are predicted to have helical geometries. In contrast to perfluoroalkyl chains, the central CCCC dihedral angles of the perchlorinated and perbrominated derivatives are expected to decline with increasing chain length.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5157/version/1

Neural Networks, Cell Genome and Interactome Nonlinear Dynamic Models
Provedor de dados: 17
Autores: I. C. Baianu.
Operational logic and bioinformatics models of nonlinear dynamics in complex functional systems such as neural networks, genomes and cell interactomes are proposed. &amp;#x141;ukasiewicz Algebraic Logic models of genetic networks and signaling pathways in cells are formulated in terms of nonlinear dynamic systems with n-state components that allow for the generalization of previous logical models of both genetic activities and neural networks. An algebraic formulation of variable &amp;#x27;next-state functions&amp;#x27; is extended to a &amp;#x141;ukasiewicz Topos with an n-valued &amp;#x141;ukasiewicz Algebraic Logic subobject classifier description that represents non-random and nonlinear network activities as well as their transformations in...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6206/version/1

Determination of adsorptive and diffusive properties of carbon dioxide - methane - water in coal-like structures using molecular simulations
Provedor de dados: 17
Autores: Alaaeldin Salih; Erich A. M&amp;#xfc;ller.
This work employs molecular modeling to simulate both the equilibrium and kinetic behavior pertaining adsorption/desorption and permeation of carbon dioxide within the enhanced coal bed methane (ECBM) process and the corresponding CO~2~ sequestration processes in deep coal mines. The coal structure is modeled on the basis of a carbon, nanotubes, slit pores and more realistic &amp;#x201c;virtual&amp;#x201d; carbons. (from bottom up in the figure) The grand canonical Monte Carlo method is used to simulate the adsorption isotherms and isosteric heats of adsorption of the methane-carbon dioxide-water ternary mixture into the carbon structure, while Molecular Dynamics is applied to the same systems to study the competitive diffusion properties of these fluids...
Tipo: Presentation
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2625/version/1

Steroid substrate-induced epimerase mechanism in the active site of the human 11&amp;#x3b2;-hydroxysteroid dehydrogenase type 1
Provedor de dados: 17
Autores: Olivier Hennebert; Matthieu Montes; Alain Favre-Reguillon; Henry Chermette; Clotilde Ferroud; Robert Morfin.
Cytochrome P4507B1 7[alpha]-hydroxylates dehydroepiandrosterone (DHEA), epiandrosterone (EpiA) and 5[alpha]-androstane-3[beta],17[beta]-diol (Adiol). 11[beta]-Hydroxysteroid dehydrogenase type 1 (11[beta]-HSD1) interconverts 7[alpha]- and 7[beta]- forms. Whether the inter-conversion proceeds through oxido-reductive steps or epimerase activity is investigated. Experiments using ^3^H-labeled 7[beta]-hydroxy-DHEA, 7[beta]-hydroxy-EpiA and 7[beta]-hydroxy-Adiol show the ^3^H-label to accumulate in 7-oxo-DHEA trap but neither in 7-oxo-EpiA nor 7-oxo-Adiol traps. Computed models of 7-oxygenated steroids dock in the active site of 11[beta]-HSD1 either in a flipped or turned form relative to cortisone and cortisol. 7-Oxo-steroid reduction in 7[alpha]- or...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/1861/version/1

A reassessment of the Carnot cycle and the concept of entropy
Provedor de dados: 17
Autores: Sosale Chandrasekhar.
It is argued that the Carnot cycle is a highly inaccurate representation of a steam engine, and that the net work obtained in its operation would be zero. This conclusion is also supported by an elementary mathematical approach, which re-examines the work done in the four individual steps of the cycle. An important consequence of this is that the concept of entropy, originally proposed on the basis of the Carnot theorem, may not be a fundamentally valid thermodynamic quantity. Also, the experimental approach generally adopted in the determination of entropy is questionable, and the importance of increasing randomness in natural processes not universally valid. In fact, a more viable basis, at least vis-&amp;#xe0;-vis chemical reactions, appears to be the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2008
URL: http://precedings.nature.com/documents/1852/version/1

Biochemical Composition of Normal Urine
Provedor de dados: 17
Autores: Atif  Baig.
The urine composition defines the quality of homeostasis of the body. Learning about the normal urine composition is very important to compare it with the suspended and non suspended particles in urine in different pathologies.
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6595/version/1

ChEBI &amp;#x2013; an Open-access Chemistry Resource for the Life Sciences:&amp;#xb;Facilities for On-line Submission and Curation
Provedor de dados: 17
Autores: Marcus Ennis; Nico Adams; Adriano Dekker; Paula de Matos; Janna Hastings; Kenneth Haug; Duncan Hull; Zara Josephs; Gareth Owen; Steve Turner; Christoph Steinbeck.
ChEBI (Chemical Entities of Biological Interest) is a database of &amp;#x2018;small&amp;#x2019; molecular entities structured around a chemical ontology. It contains almost 600,000 entries, of which approximately 20,000 have been manually curated, as well as entries for groups (parts of molecular entities) and classes of entities. It provides a wide range of information such as chemical nomenclature, structures and related chemical values, and establishes interrelationships between entities in the ontology, in terms of both structure and role. ChEBI places a strong focus on quality, with exceptional efforts being applied to upholding IUPAC nomenclature recommendations and best IUPAC practices when drawing chemical structures....
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics; Data Standards.
Ano: 2010
URL: http://precedings.nature.com/documents/5089/version/1

Food Physical Chemistry and Biophysical Chemistry (v2)
Provedor de dados: 17
Autores: I. C. Baianu.
Food Physical Chemistry is considered to be a branch of Food Chemistry^1,2^ concerned with the study of both physical and chemical interactions in foods in terms of physical and chemical principles applied to food systems, as well as the applications of physical/chemical techniques and instrumentation for the study of foods^3,4,5,6^.  This field encompasses the &amp;#x22;physiochemical principles of the reactions and conversions that occur during the manufacture, handling, and storage of foods&amp;#x22;^7^. Two rapidly growing, related areas are Food Biotechnology and Food Biophysical Chemistry.  &amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Microbiology; Molecular Cell Biology; Pharmacology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6573/version/2

Shelling the Voronoi interface of protein-protein complexes predicts residue activity and conservation
Provedor de dados: 17
Autores: Benjamin Bouvier; Raik Gr&amp;#xfc;nberg; Michael Nilges; Frederic Cazals.
The accurate description and analysis of protein-protein interfaces remains a challenging task. Traditional definitions, based on atomic contacts or changes in solvent accessibility, tend to over- or underpredict the interface itself and cannot discriminate active from less relevant parts.&amp;#xd;&amp;#xa;We here extend a fast, parameter-free and purely geometric definition of protein interfaces and introduce the shelling order of Voronoi facets as a novel measure for an atom&amp;#x27;s depth inside the nterface. Our analysis of 54 protein-protein complexes reveals a strong correlation between Voronoi Shelling Order (VSO) and water dynamics. High Voronoi Shelling Order coincides with residues that were found shielded from bulk water fluctuations in a...
Tipo: Manuscript
Palavras-chave: Chemistry; Molecular Cell Biology; Bioinformatics.
Ano: 2008
URL: http://precedings.nature.com/documents/1522/version/2

Determination of Mineralogical Contents of a Bangle Shard from an Indus Valley Settlement through X-ray Diffraction Analysis
Provedor de dados: 17
Autores: Saheeb Ahmed Kayani; Rehan ul Haq Siddiqui.
Some initial results of XRD testing of a bangle shard collected from Harrappa, an Indus Valley settlement located in Pakistan, are presented. The mineralogical structure of the bangle shard includes montmorillonite, gypsum, and quartz.
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2011
URL: http://precedings.nature.com/documents/6127/version/2

Gas phase enthalpies of formation, isomerization, and disproportionation of mono- through tetra-substituted tetrahedranes: A G4MP2/G4 theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase (298.15 K, 1 atm) enthalpies of formation (&amp;#x394;~f~H&amp;#xb0;~(g)~), enthalpies of disproportionation to two corresponding acetylene molecules (&amp;#x394;~rxn~H&amp;#xb0;~(g),Td&amp;#x2192;acet~), and enthalpies of isomerization from a tetrahedrane geometry to a 1,3-cyclobutadiene structure (&amp;#x394;~isom~H&amp;#xb0;~(g),Td&amp;#x2192;CBD~) were calculated for the mono- through tetra-substituted hydro, fluoro, chloro, bromo, methyl, ethynyl, and cyano carbon tetrahedrane derivatives at the G4MP2 and G4 levels of theory. All derivatives have endothermic &amp;#x394;~f~H&amp;#xb0;~(g)~ indicative of the cage strain in these systems. In all cases, &amp;#x394;~rxn~H&amp;#xb0;~(g),Td&amp;#x2192;acet~ and...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6421/version/1

Artificial Photosynthesis Would Unify the Electricity-Carbohydrate-Hydrogen Cycle for Sustainability
Provedor de dados: 17
Autores: Yi-Heng Percival Zhang.
Sustainable development requires balanced integration of four basic human needs &amp;#x2013; air (O2/CO2), water, food, and energy.  To solve key challenges,  such as CO2 fixation, electricity storage, food production, transportation fuel production, water conservation or maintaining an ecosystem for space travel,  we wish to suggest the electricity-carbohydrate-hydrogen (ECHo) cycle, where electricity is a universal energy carrier, hydrogen is a clean electricity carrier, and carbohydrate is a high-energy density hydrogen (14.8 H2 mass% or 11-14 MJ electricity output/kg)carrier plus a food and feed source.  Each element of this cycle can be converted to the other reversibly &amp;#x26; efficiently depending on resource availability, needs, and costs.  In...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4167/version/1

ONS Open Melting Point Collection
Provedor de dados: 17
Autores: Jean-Claude Bradley; Andrew S. I. D. Lang; Antony J. Williams; Evan Curtin.
This book represents a PDF version of Dataset ONSMP029 (2706 unique compounds, 7413 measurements) from a project to collect and curate melting points made available as Open Data. This particular collection was selected from the application of a threshold to favor the likelihood of reliability. Specifically, the entire range of averaged values for a data point was set to 0.01 C to 5 C, with at least two different measurements within this range.  Measurements were pooled and processed from the following sources: Alfa Aesar, MDPI, Bergstrom, PhysProp, DrugBank, Bell, Oxford MSDS, Hughes, Griffiths and the Chemical Information Validation Spreadsheet.  Links to all the information sources and web services are available from the Open Melting Point Resource page:...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6229/version/1

Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion chemistry. Reasonable agreement between the experimental and theoretical data was obtained across the temperature range under consideration for all bond dissociation enthalpies, isomerization enthalpies, and enthalpies of reaction. For some reaction schemes, chemical accuracy for the theoretical method was maintained over the complete temperature range, whereas other systems displayed up to several kcal mol^-1^ deviations from experimental data. The direction of signed errors generally increased as the...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5021/version/2

Gas phase homolytic bond dissociation enthalpies of common laboratory solvents: A G4 theoretical study
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the Gaussian-4 (G4) composite method level of theory to estimate the bond dissociation enthalpies (BDEs) of various common laboratory solvents. Excellent agreement was obtained between experimental and G4 estimated BDEs. The current study demonstrates the BDE prediction accuracy of the G4 method, and is also intended to function as a potentially useful resource in any reevaluations of the preferred BDEs for these common laboratory solvents.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/4425/version/1

Development and Characterization of Eudragit RS 100 Loaded Microsponges and its Colonic Delivery Using Natural Polysaccharides
Provedor de dados: 17
Autores: Vikas Jain; Ranjit Singh.
In the present work, paracetamol loaded eudragit based microsponges were prepared using quasi-emulsion solvent diffusion method. The compatibility of the drug with various formulation components was established. Process parameters were analyzed in order to optimize the formulation. Shape and surface morphology of the microsponges were examined using scanning electron microscopy. The colon specific formulations were prepared by compression coating of microsponges with pectin:hydroxypropylmethylcellulose (HPMC) mixture followed by tabletting. The in vitro dissolution studies were done on all formulations and the results were evaluated kinetically and statically. The kinetics of release study showed that the release data followed Higuchi matrix and the main...
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3676/version/1

Soluble oligomerization provides a beneficial fitness effect on destabilizing mutations.
Provedor de dados: 17
Autores: Shimon Bershtein; Eugene Shakhnovich.
Protein stability is widely recognized as a major evolutionary constraint. However, the relation between mutation-induced perturbations of protein stability and biological fitness has remained elusive. Here we explore this relation by introducing a selected set of mostly destabilizing mutations into an essential chromosomal gene of E.coli encoding dihydrofolate reductase (DHFR) to determine how changes in protein stability, activity and abundance affect fitness. Several mutant strains showed no growth while many exhibited fitness higher than wild type. Overexpression of chaperonins (GroEL/ES) buffered the effect of mutations by rescuing the lethal phenotypes and worsening better-fit strains. Changes in stability affect fitness by mediating the abundance of...
Tipo: Manuscript
Palavras-chave: Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6219/version/1

Genome Replikin Count Predicts Increased Lethality of Cancer
Provedor de dados: 17
Autores: Samuel Bogoch; Elenore S. Bogoch.
Those cancers, like thyroid and pancreatic cancer, with the lowest 5-year mortality rates, have Replikin Counts of about 20; lung and brain cancers, with the highest 5-year mortality rates, have Replikin Counts of 275 and 325 respectively; the others fall in between with approximate linearity. This is the first quantitative relationship of a genomic structure, Replikins, to 5-year mortality rates.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Immunology; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7143/version/1

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization energies for large organic molecules. The M062X functional appears to offer comparable isomerization energy prediction performance to the best performing currently available dispersion corrected functionals against this benchmark dataset.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5183/version/1

Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Computational studies were conducted using the major levels of semiempirical, ab initio, density functional theory (DFT), and the CBS-Q//B3 method and various solvation models on a homologous series of straight chain perfluoroalkyl carboxylic acids (PFCAs) ranging in chain length from C~1~ (trifluoroacetic acid) to C~9~ (n-perfluorodecanoic acid) as well as the monomethyl branched C~7~ (n-perfluorooctanoic acid; n-PFOA) isomers. Regardless of perfluoroalkyl chain length and theoretical method employed, application of a computational thermodynamic cycle indicated no significant change in the estimated aqueous monomeric pK~a~ values between C~1~ and C~9~, all having a relatively constant pK~a~ of about 0 that is in agreement with earlier predictions and...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/3829/version/2

PrOCoil - Advances in predicting two- and three-stranded coiled coils
Provedor de dados: 17
Autores: Carsten C. Mahrenholz*; Ingrid G. Abfalter*; Ulrich Bodenhofer; Rudolf Volkmer; Sepp Hochreiter.
*Overview* | Coiled coils are usually described as consisting of two up to seven &amp;#x3b1;-helices that are wrapped around each other. They can associate as either homomeric or heteromeric structures and bind in parallel or antiparallel topologies. Another characteristic of all coiled coils is the periodic recurrence of a sequence [abcdefg]n called heptad repeat, where n denotes the heptad number. In these repeats, a and d are hydrophobic amino acids at core positions crucial for the tertiary structure. In contrast, the polar positions b, c, and f are hydrophilic and e and g are charged residues.&amp;#xd;&amp;#xa;Due to their ability to oligomerize, coiled coils are involved in a variety of important cellular functions, either on their own or as part of...
Tipo: Poster
Palavras-chave: Chemistry; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4677/version/1

Toxicity prediction of anti tuberculosis active molecules
Provedor de dados: 17
Autores: Sajeev  R; Abdul  Jaleel.U.C.
Abstract&amp;#xd;&amp;#xa;The aim of the work was to understand the toxicity, physically significant descriptors and pharmaceutically relevant properties of some imidazoles obtained from the open sources that may found to be active against tuberculosis. At present five azoles were modeled for the prediction and calculation of descriptors that were carried out by means of computational approach [1].&amp;#xd;&amp;#xa;
Tipo: Manuscript
Palavras-chave: Chemistry; Microbiology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6236/version/1

On the Hydrides of B, C, N, O and F
Provedor de dados: 17
Autores: Michael J. Bucknum; Eduardo A. Castro.
This paper reports a productive discussion of bonding principles in the non-metallic 2nd row hydrides. It suggests the inversion of a bonding character, potentially from hydrides of B &amp;#x26; C, which may display unsaturation and electronic deficiency accompanied by electronic delocalization in 1D or 2D or 3D. Contrasted with the opposite possibility, within the finite number of hydrides of N, O and F, that display apparently extensive H-bonding and subsequently proton delocalization in 1D and 2D (in HF &amp;#x26; ice polymorphs, respectively), and now potentially in 3D in a corresponding hydride of N called Rice&amp;#x27;s blue material, or perhaps polyimidogen. Where polyimidogen is a crystalline NH lattice that is a polymorph of the ammonium azide...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/2541/version/2

Soybean Composition Database from NIR, NMR and GC-MS Analyses
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng You; Jun Guo; Doina M. Costescu; V. I. Prisecaru.
This novel Soybean Composition Database from the AFC-NMR &amp;#x26; NIR Spectroscopy Facility of the College of ACES at the University of Illinois at Urbana includes more than 12,000 NIR measurements on soybeans from the International Soybean Germplasm Collection, such as those received from Peking at the National Soybean Collection.&amp;#xd;&amp;#xa;Excel files (.xls) of our novel spectroscopic data are currently available for all 80,000 + NIR and FT-NMR measurements; such data are made available from an ultra-fast and secure supercomputer server utilizing the current version of the Scientific-Linux OS-based software. &amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;A detailed account is also presented of our high-resolution nuclear magnetic resonance (HR-NMR) and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6201/version/2

New source for L-iditol and taxanes
Provedor de dados: 17
Autores: Liu Xi-Kui; Liu Jian-Jun.
We describe the first report of the recovery of L-iditol and Taxane from an angiosperm- Yunnanopilia longistaminata (W.Z.Li) C.Y.Wu et D.Z.Li (Opiliaceae). Two taxane compounds and L-iditol were isolated from the tender burgeon of Yunnanopilia longistaminata, and their structure were identified as Taxayunnansin B, Taxumairol E and L-iditol on the basis of NMR and MS spectrum, respectively. It is a new plant source for L-iditol and taxanes.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology; Plant Biology.
Ano: 2008
URL: http://precedings.nature.com/documents/1502/version/1

Lethal and sublethal effects of polybrominated diphenyl ethers (PBDEs) for turbot (_Psetta maxima_) early life stage (ELS)
Provedor de dados: 17
Autores: Lazhar Mhadhbi; Jose  Fumega; Moncef Boumaiza; Ricardo Beiras.
A new toxic menace, polybrominated diphenyl ethers (PBDEs), is being detected in the aquatic environment all over the world. The environmental presence of PBDEs and its entry into the environment as BDE-47 and -99 make quality aquatic toxicity data necessary to assess the aquatic hazard risk of PBDs. This study examines the effects of three PBDE-47 and -99 on embryo and larval stages of the marine flatfish turbot (_Psetta maxima_). The acute toxicity of the three PBDEs was examined and NOEC, LOEC, LC10 and LC50 were calculated. All tested compounds caused lethal as well as nonlethal malformations during embryo development. The effects of PBDEs in the different life stages of turbot were analysed. PBDEs seemed to be teratogenic at concentrations higher than...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4656/version/2

Hierarchical coexistence of universality and diversity controls robustness and multi-functionality in intermediate filament protein networks
Provedor de dados: 17
Autores: Theodor Ackbarow; Markus  J. Buehler.
Proteins constitute the elementary building blocks of a vast variety of biological materials such as cellular protein networks, spider silk or bone, where they create extremely robust, multi-functional materials by self-organization of structures over many length- and time scales, from nano to macro.  Some of the structural features are commonly found in a many different tissues, that is, they are highly conserved.  Examples of such universal building blocks include alpha-helices, beta-sheets or tropocollagen molecules.  In contrast, other features are highly specific to tissue types, such as particular filament assemblies, beta-sheet nanocrystals in spider silk or tendon fascicles. These examples illustrate that the coexistence of universality and...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Ecology; Molecular Cell Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/826/version/1

Complex Systems Analysis of Cell Cycling Models in Carcinogenesis
Provedor de dados: 17
Autores: I. C. Baianu.
A new approach to the modular, complex systems analysis of nonlinear dynamics in cell cycling network transformations involved in carcinogenesis is proposed. Carcinogenesis is a complex process that involves dynamically inter-connected biomolecules in the intercellular, membrane, cytosolic, nuclear and nucleolar compartments that form numerous inter-related pathways referred to as networks.&amp;#xd;&amp;#xa;The variable biotopology of such dynamic networks is highly complex, and has a number of interesting properties that can be formally characterized at one level of organization by mathematical structures called &amp;#x27;biogroupoids&amp;#x27;. &amp;#xd;&amp;#xa;One such family of pathways contains the cell cyclins. Cyclins are proteins that link several...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Immunology; Molecular Cell Biology; Pharmacology; Bioinformatics; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6205/version/1

Early Diagnosis of Alzheimer&amp;#x27;s disease by NIRF Spectroscopy  and Nuclear Medicine
Provedor de dados: 17
Autores: I. C. Baianu.
There is an urgent need for the early detection of diseases such as Alzheimer&amp;#x2019;s (AD) and Cancers in order to enable their successful treatment. Cancer is the second major cause of death after Heart Disease, and AD is the third major cause of death with major, human and financial/economics trillion dollar consequences for the society. Nuclear Medicine is concerned with applications in Medicine of Nuclear Science and Engineering techniques and knowledge. Three major Nuclear Medicine techniques that are established for diagnostic and research purposes are: Positron Emission Tomography (PET) and CAT/CT, Nuclear Magnetic Resonance Imaging (NMRI/MRI). However, these three techniques have also major limitations in terms of either cost or image...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2011
URL: http://precedings.nature.com/documents/6271/version/1

Structure based de novo design of IspD inhibitors as anti-tubercular agents
Provedor de dados: 17
Autores: Rohith Anand Varikoti; Rahul P. Gangwal; Gaurao V. Dhoke; Venkata Krishnan Ramaswamy; Abhay T. Sangamwar.
Tuberculosis is one of the leading contagious diseases, caused by Mycobacterium tuberculosis. Despite improvements in anti-tubercular agents, it remains one of the most prevalent infectious diseases worldwide, responsible for a total of 1.6 million deaths annually. The emergence of multidrug resistant strains highlighted the need of discovering novel drug targets for the development of anti-tubercular agents. 2-C-methyl-D-erythritol-4-phosphate cytidyltransferase (IspD) is an enzyme involved in MEP pathway for isoprenoid biosynthesis, which is considered an attractive target for the discovery of novel antibiotics for its essentiality in bacteria and absence in mammals. In the present study, we have employed structure based drug design approach to develop...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2012
URL: http://precedings.nature.com/documents/7088/version/1

Measurement &amp;#x26; Prediction of Phase Behaviour of Carbon Dioxide Mixtures
Provedor de dados: 17
Autores: Esther Forte; Amparo Galindo; Livio  G. Ruffine; J.P. Martin Trusler.
Acquiring a comprehensive understanding of the behaviour of carbon dioxide under reservoir conditions is essential for optimizing its usage in enhanced oil recovery (EOR) and for developing sequestration schemes. In order to obtain this understanding, it is necessary to study the physical properties and phase behaviour of mixtures of carbon dioxide with hydrocarbons and brines under conditions of high pressure. In this work we are addressing both the experimental and the theoretical aspects of this problem. A new apparatus, based on the static-analytical method, has been developed to measure phase equilibrium. The equipment comprises a high-pressure cell with sapphire windows for visual observation and phase sampling, with on-line gas chromatography...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/2649/version/1

Multifunction moonlighting and intrinsically disordered proteins: Information catalysis, nonrigid molecule symmetries, and the &amp;#x27;logic gate&amp;#x27; spectrum
Provedor de dados: 17
Autores: Rodrick Wallace.
Intrinsically disordered proteins (IDP) appear far more likely to engage in functional moonlighting than well-structured proteins. The recent use of nonrigid molecule theory to address IDP structure and dynamics produces this result directly: Mirror image subgroup or subgroupoid tiling matching of the molecular fuzzy lock-and-key can be much richer for IDPs since the number of possible group or groupoid symmetries can grow exponentially with molecule length, while tiling matching for 3D structured proteins is relatively limited. A simple information catalysis model suggests how this mechanism can produce a vast spectrum of biological &amp;#x27;logic gates&amp;#x27; having subtle properties far beyond familiar AND, OR, XOR, etc. behaviors. Inferring the...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Molecular Cell Biology; Pharmacology; Bioinformatics; Evolutionary Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6413/version/1

Molecular simulations to study the effect of pore geometry and structure on the adsorption of CH4/H2 mixtures in carbon pores
Provedor de dados: 17
Autores: Vasanth K. Kumar; Erich A. M&amp;#xfc;ller; Francisco  Rodriguez-Reinoso.
We used molecular simulations to study the effect of pore structure and geometry on the selectivity of carbon materials for the adsorption of methane from a mixture of methane and hydrogen at 50 bar and 298 K. We modeled hydrogen as a more realistic dumb-bell shaped fluid and methane as spherical Lennard-Jones sphere. The pore geometry studied includes the slit, nanotube, random carbon structure and carbon pores that mimic a foam structure. Our results confirm that both the pore size and pore structure have a significant effect on the selectivity for methane molecules. An array of nanotubes that have a closed structure has the highest selectivity for methane molecules, followed by carbon foam, slit and random pore structures. Energetic and packing effects...
Tipo: Poster
Palavras-chave: Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6132/version/1

Preliminary results of a semi-empirical study on the structure and reactivity of the Paroxetine drug
Provedor de dados: 17
Autores: Giuseppe Lubes.
Paroxetine is a widely consumed drug with antidepressant and anxiolytic activity prescribed in the treatment of related disorders, such as obsessive-compulsive disorder, panic fits, social phobias and post-traumatic stress. Molecular modelling analyses show that both semi-empirical methods (PM3 and AM1) give us approximated the same values of heat of formation, Total energy, binding energy, nuclear energy, Dipole moment, HOMO and LUMO energies, etc. And the Paroxetine molecule has a large negative heat of formation indicating that it is a molecule thermodynamically stable.
Tipo: Manuscript
Palavras-chave: Chemistry; Pharmacology.
Ano: 2009
URL: http://precedings.nature.com/documents/3047/version/1

Three Dimensional Quantitative Structure-Activity Relationships of Sulfonamides Binding Monoclonal Antibody by Comparative Molecular Field Analysis
Provedor de dados: 17
Autores: Zhanhui  Wang; Xingyuan Cao; Zhenpeng  Kai; Ross C. Beier; Congming Wu; Haiyang Jiang; Linli Cheng; Jianzhong Shen; Xinling Yang.
The three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MabSMR) produced against sulfamerazine, was carried out by comparative molecular field analysis (CoMFA). The affinities of MabSMR, expressed as Log10IC50, for 17 sulfonamide analogs were determined by competitive fluorescence polarization immunoassay (FPIA). Removal of two outliers from the initial set of 17 sulfonamide analogs improved the predictability of the models. The 3D-QSAR model of 15 sulfonamides resulted in q2cv values of 0.600, and r2 values of 0.995, respectively. This novel study combining FPIA with CoMFA demonstrates that multidisciplinary research can be used as a useful tool to investigate...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Pharmacology.
Ano: 2008
URL: http://precedings.nature.com/documents/2646/version/1

Modeling the hydrolysis of the polymeric brominated flame retardants BC-58 and FR-1025
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
The SPARC software program was used to estimate the acid-catalyzed, neutral, and base-catalyzed hydrolysis rate constants for the polymeric brominated flame retardants BC-58 and FR-1025, as well as the hydrolyzable daughter products of BC-58. Relatively rapid hydrolysis of BC-58, producing 2,4,6-tribromophenol and tetrabromobisphenol A as the hydrolytically stable end products from all potential hydrolysis reactions, is expected in both environmental and biological systems with starting material hydrolytic half lives (t~1/2,hydr~) ranging from less than one hour in marine systems, several hours in cellular environments, and up to several weeks in slightly acid fresh waters. Hydrolysis of FR-1025 to give 2,3,4,5,6-pentabromobenzyl alcohol is expected to be...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4160/version/1

Sulfur-bound biomarkers of a Monterey shale and a Greenland lake sediment
Provedor de dados: 17
Autores: Joshua G. Stern.
Seeking to reconstruct the biogeochemical processes that produced organic sulfur compounds in two unique depositional environments, we used the nickel boride desulfurization reaction to release hydrocarbons from sulfur-bound macromolecules not otherwise amenable to chromatographic analysis. We desulfurized two geochemical extracts: one sample is a Monterey shale of late Miocene age, and the other sample is a surface sediment from the Greenland lake Brayas&amp;#xf8;. Both samples contained organic sulfur compounds, but the Monterey shale was biologically and thermally modified after deposition. A comparison of the free and sulfur-bound hydrocarbons from each sample revealed a precursor-product relationship between tocopherol and pristane, for Monterey....
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3325/version/1

Iron (FeSO4) Bioavailability in Obese Subjects Submitted to Bariatric Surgery
Provedor de dados: 17
Autores: Luciana Bueno; Juliana  Pizzo; Jos&amp;#xe9; Ernesto dos Santos; Julio S&amp;#xe9;rgio Marchini; Jos&amp;#xe9; Eduardo Dutra de Oliveira.
Objective: To determine iron bioavailability in obese subjects after the ingestion of a nutritional supplement containing multiple nutrients. Methods: Fourteen persons were studied before and after bariatric surgery after the ingestion of a nutritional formulation containing 25 mg iron, 25 g fiber and 800 mg calcium. Serum iron levels were measured basally and every hour after the ingestion of 200 mL of the formulation, and serum ferritin, unsaturated iron binding capacity (UIBC), hemoglobin, albumin, total proteins, total triglycerides, total cholesterol and fractions (LDL-cholesterol and HDL-cholesterol) sere determined at the same time points.Results: The following ferremia values (median/minimum - maximum) were obtained before and after bariatric...
Tipo: Manuscript
Palavras-chave: Biotechnology; Chemistry; Developmental Biology.
Ano: 2009
URL: http://precedings.nature.com/documents/3787/version/1

MMsPred: a bioactivity and toxicology predictive system
Provedor de dados: 17
Autores: Joel Masciocchi; Luca Pireddu; Ricardo Medda; Piergiorgio Palla; Matteo Floris; Luca Pani; Patricia Rodriguez-Tome.
In the last decade, the development and use of new methods in combinatorial chemistry and high-throughput screening has dramatically increased the number of known biologically active compounds. Paradoxically, the number of drugs reaching the market has not followed the same trend, often because many of the candidate drugs present poor qualities in absorption, distribution, metabolism, excretion, and toxicological properties (ADME-Tox). The ability to recognize and discard bad candidates early in the drug discovery steps would save lost investments in time and money. Machine learning techniques could provide solutions to this problem.&amp;#xd;&amp;#xa;The goal of my research is to develop classifiers that accurately discriminate between active and inactive...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Pharmacology; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4188/version/1

Control of konzo in the Democratic Republic of Congo
Provedor de dados: 17
Autores: J. Howard Bradbury; Chretienne Mandombi; D Nahimana; J. P. Banea; Ian C. Denton; N Kuwa.
Konzo is an upper motor neuron disease that causes irreversible paralysis of the legs mainly in children and young women^1,2^, due to consumption of large amounts of cyanogens from poorly processed cassava, the staple food of tropical Africa^3^. Konzo occurs in the Democratic Republic of Congo (DRC),Mozambique, Tanzania, Cameroon, Central African Republic and Angola. In March 2010 the wetting method, which removes cyanogens from cassava flour^4,5,6^, was taught to and used by the mothers of Kay Kalenge village. This reduced the total cyanide content of cassava flour to the FAO/WHO limit of 10ppm^7^. Cyanogen intake of school children, monitored by urinary thiocyanate analyses, decreased from mean values of 332 to 130 &amp;#x3bc;mole/L. The percentage of...
Tipo: Manuscript
Palavras-chave: Chemistry; Neuroscience; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6520/version/1

Optical and Electrical Properties of Multi-Walled Carbon Nanotubes Functionalized with Oxadiazole Chromophores
Provedor de dados: 17
Autores: Bo-Zhang Yu; Ji-Fei Ma; Hu-Lin Li; Ya-Fei Zhang; Wen-Xin La.
Multi-walled carbon nanotubes (MWCNTs) functionalized with oxadiazole chromophores, 2-(4-aminophenyl)-5-naphthyl-1,3,4-oxadiazole (APND) was prepared by an amide linkage. The resultant MWCNTs-APND and APND were characterized by using FT IR, ^1^H NMR, and XRD analysis to give their structural and crystal information, supporting the successful modification. UV-Vis absorption spectrum of MWCNTs-APND was broadened and significantly red-shifted, and its emission peak was narrower than that of APND, which provided direct evidence for reaction of APND with surface of MWCNTs via [pi]-stacking. The electrical properties demonstrated that there was a perfect ohmic behaviour for membrane of APND, and the thin films of MWCNTs-APND had the same nonlinear properties as...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/2749/version/1

Combustion Analysis of a Meteorite Debris
Provedor de dados: 17
Autores: Saheeb Ahmed Kayani.
In this research paper, nature and origins of a meteorite debris identified near village Lehri in district Jhelum, Pakistan have been determined. Total carbon content of a specimen of the meteorite debris is determined using combustion analysis and this abundance has been compared with values reported in literature to establish likely origins of the debris.
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/5066/version/2

Congener-Specific Numbering Systems for the Environmentally Relevant C4 through C8 Perfluorinated Homologue Groups of Alkyl Sulfonates, Carboxylates, Telomer Alcohols and Acids, and Their Derivatives
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest; Ken J. Friesen.
We introduce a congener-specific numbering system for the C4 through C8 perfluorinated homologue groups of alkyl sulfonates, carboxylates, telomer alcohols and acids, and their derivatives. Increasing length of the carbon chain beyond C3 leads to a corresponding rapid increase in the number of potential isomers (C4 =4, C5 =8, C6 =17, C7 =39, and C8 =89 congeners). There is a need for clear and unambiguous chemical shorthand to ensure accuracy and consistency in the future perfluorinated alkyl substance (PFA) literature, and to correct previous misconceptions that may have restricted research efforts into developing full-congener PFA analysis. If adopted by the research community, introduction of a numbering system at this relatively early stage of...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1957/version/2

Predicting Prostate Cancer Aggressiveness through a Nanoparticle Test
Provedor de dados: 17
Autores: Qun Huo; Shannon Sullivan; Hillari Hallquist; Sally Litherland; David Decker; Inoel Rivera-Ramirez.
Prostate cancer (PCa) is the most common malignancy and the second leading cause of cancer death in American men. Due to the lack of accurate tests to distinguish aggressive cancer from indolent tumor, prostate cancer is often over-treated. Post-surgery pathology analysis revealed that 30% of tumors removed by radical prostatectomy are deemed clinically insignificant and would not have required such invasive treatment.^1^ Over-diagnosis and treatment of low-risk prostate cancer has serious and long-lasting side effect: as high as 70% of the patients who receive radical prostatectomy treatment will suffer a loss of sexual potency that cannot be remedied by drugs such as sildenafil citrate.^2^ We herein report a simple nanoparticle-serum protein adsorption...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2011
URL: http://precedings.nature.com/documents/6409/version/1

Analysis of plant metabolites &amp;#x2013; the baseline-threshold principle
Provedor de dados: 17
Autores: Katja  Neubauer; Jenny Bandomir; Anett  Grunenberg; Andreas  M&amp;#xfc;ller; Udo  Kragl; Kerstin  Schmidt.
With the environmental risk assessment (ERA) for genetically modified plants (GMP) the identification of equivalence or differences in the composition of ingredients of GMPs and non-GMPs has to be investigated. The strategy is based upon the idea that traditionally cultivated crops have been used safely for many years, thus every divergence within the compounds of a GMP in contrast to its non-GMP counterpart could refer to a risk and has to be further analysed.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;The BioOK company offers the opportunity to analyse very different aspects from the ERA of GMPs in one hand. Beside toxicological analysis and the determination of environmental effects via soil analysis, we can look into several plant metabolites to identify...
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Plant Biology.
Ano: 2010
URL: http://precedings.nature.com/documents/4439/version/1

Dual Diode Array and Fourier Transform Near Infrared Reflectance Spectrometer Calibrations for Composition Analysis of Single Soybean Seeds for Genetic Selection, Cross-Breeding Experiments
Provedor de dados: 17
Autores: I. C. Baianu; Tiefeng You; Randall  L. Nelson.
Experimental results of extensive evaluations of Diode-Array and FT-NIRS instruments are presented that aim at developing reliable and robust NIR calibrations for single soybean seed composition analysis on both Dual Diode Array and Fourier Transform NIR reflectance instruments. Single soybean seed, bulk, and powder calibrations were developed on four different NIRS spectrometer models that are commercially available.
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Plant Biology.
Ano: 2011
URL: http://precedings.nature.com/documents/6195/version/1

New Lewis Structures through the application of the Hypertorus Electron Model
Provedor de dados: 17
Autores: Omar Yepez.
The hypertorus electron model is applied to the chemical bond. As a consequence, the bond topology can be determined. A linear correlation is found between the normalized bond area and the bond energy. The normalization number is a whole number. This number is interpreted as the Lewis&amp;#x27;s electron pair. A new electron distribution in the molecule follows. This discovery prompts to review the chemical bond, as it is understood in chemistry and physics.
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5336/version/1

Biotransformation of artemisinin mediated through fungal strains for obtaining derivatives with novel activities
Provedor de dados: 17
Autores: Suchita  Srivastava; Suaib  Luqman; Atiya  Fatima; Mahendra  P. Darokar; Arvind  S. Negi; J K. Kumar; Karuna  Shanker; Chandan  S. Chanotiya; Sudeep  Tandon; Suman  P. S. Khanuja.
Artemisinin, a sesquiterpene lactone, is the active antimalarial constituent of Artemisia annua. Several fungal strains Saccharomyces cerevisiae, Aspergillus flavus, Aspergillus niger and Picchia pastoris were used to biotransform artemisinin. Among these strains, A. flavus was the only microorganism capable of transforming artemisinin to deoxyartemisinin in higher yields than the previous reports. The structure of deoxyartemisinin was elucidated by spectroscopy. Deoxyartemisinin showed antibacterial activity against Staphylococcus aureus, S. epidermidis and S. mutans at a minimum inhibitory concentration (MIC) of 1 mg/mL compared to artemisinin whose MIC was &amp;#x3e;2 mg/mL.
Tipo: Poster
Palavras-chave: Biotechnology; Chemistry; Microbiology; Molecular Cell Biology; Pharmacology.
Ano: 2012
URL: http://precedings.nature.com/documents/6925/version/1

Congener-Specific Numbering Systems for the Environmentally Relevant C4 through C8 Perfluorinated Homologue Groups of Alkyl Sulfonates, Carboxylates, Telomer Alcohols and Acids, and Their Derivatives
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest; Ken J. Friesen.
We introduce a congener-specific numbering system for the C4 through C8 perfluorinated homologue groups of alkyl sulfonates, carboxylates, telomer alcohols and acids, and their derivatives. Increasing length of the carbon chain beyond C3 leads to a corresponding rapid increase in the number of potential isomers (C4 =4, C5 =8, C6 =17, C7 =39, and C8 =89 congeners). There is a need for clear and unambiguous chemical shorthand to ensure accuracy and consistency in the future perfluorinated alkyl substance (PFA) literature, and to correct previous misconceptions that may have restricted research efforts into developing full-congener PFA analysis. If adopted by the research community, introduction of a numbering system at this relatively early stage of...
Tipo: Poster
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2008
URL: http://precedings.nature.com/documents/1957/version/1

Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water were calculated between 298.15 and 1500 K using various low (semiempirical PM6) through high level (CBS-Q//B3 and G4 composite) theoretical methods. All levels of theory provided good agreement with experimental C~p,gas~ data (&amp;#x3c;+/-10% deviation) regardless of molecular size. A modest but progressive loss of C~p,gas~ predictive accuracy occurs with increasing molecular size among the n-alkanes. For most compounds at all levels of theory, the highest C~p,gas~ estimation accuracy occurs at elevated temperatures, with decreasing accuracy as the temperature is lowered or raised about...
Tipo: Manuscript
Palavras-chave: Chemistry.
Ano: 2010
URL: http://precedings.nature.com/documents/5024/version/1

Theoretical Investigation on Electronic Properties of Topological Materials: Moebius Nanographite &amp;#xb;and Conjugated Polymers
Provedor de dados: 17
Autores: Kikuo Harigaya.
1. Topological materials: Moebius nanographite and conjugated polymers&amp;#xd;&amp;#xa;2. Magnetic domain wall states [1] vs. helical magmetic order in nanographite [2]&amp;#xd;&amp;#xa;3. Static polarizability [alpha] and the first hyperpolarizability [beta] are studied, comparing three models: Mobius strip cyclacene, ring cyclacene, and linear strip.&amp;#xd;&amp;#xa;4. Opening the knot of the Mobius to form the ring leads to the increase of [alpha] from 268 to 323 a.u. and [beta] increases about three times from 393 to 1049 a.u.&amp;#xd;&amp;#xa;5. Opening the ring to form the linear strip, [alpha] increases from 323 to 476 a.u. [beta] as well increases about three times from 1049 to 2814 a.u.&amp;#xd;&amp;#xa;&amp;#xd;&amp;#xa;[1] K. Wakabayashi and...
Tipo: Presentation
Palavras-chave: Chemistry.
Ano: 2009
URL: http://precedings.nature.com/documents/3881/version/1

A new potential  radiosensitizer: ammonium persulfate modified WCNTs
Provedor de dados: 17
Autores: Jian-She Yang; Bo-Zhang Yu; Wen-Xin Li.
Radiotherapy plays a very important role in cancer treatment. Radiosensitizers have been widely used to enhance the radiosensitivity of cancer cells at given radiations. Here we fabricate multi-walled carbon nanotubes with ammonium persulfate, and get very short samples with 30-50 nanometer length. Cell viability assay show that f-WCNTs induce cell death significantly. We hypothesize that free radicals originated from hydroxyl and carbonyl groups on the surface of f-WCNTs lead cell damage.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry.
Ano: 2007
URL: http://precedings.nature.com/documents/1421/version/1

Application of a periodic table for the genetic code to influenza A/H3N2 virus
Provedor de dados: 17
Autores: Susumu Morimoto.
If biologists can utilize a table to have access to biological phenomena in the manner analogous to the periodic table for chemical elements, they may get hold of a directing post in life science. Currently the mutational rule of influenza viruses have remained perplexed and to reveal it should be now desired when avian influenza virus has just then threatened human beings. Here I examine the applicability of a novel periodic table for the genetic code to influenza A/H3N2 virus, while presenting two rules regarding single point mutations of its virus hemagglutinin gene. One rule is that non-synonymous single point mutations are intimately associated with the first or second base replacements between four groups (5, 6, 9, and 10) in the periodic table....
Tipo: Manuscript
Palavras-chave: Chemistry; Genetics &amp; Genomics; Evolutionary Biology.
Ano: 2007
URL: http://precedings.nature.com/documents/428/version/1

Lethal and sublethal effects of polybrominated diphenyl ethers (PBDEs) for turbot (_Psetta maxima_) early life stage (ELS)
Provedor de dados: 17
Autores: Lazhar Mhadhbi; Jose  Fumega; Moncef Boumaiza; Ricardo Beiras.
A new toxic menace, polybrominated diphenyl ethers (PBDEs), is being detected in the aquatic environment all over the world. The environmental presence of PBDEs and its entry into the environment as BDE-47 and -99 make quality aquatic toxicity data necessary to assess the aquatic hazard risk of PBDs. This study examines the effects of three PBDE-47 and -99 on embryo and larval stages of the marine flatfish turbot (_Psetta maxima_). The acute toxicity of the three PBDEs was examined and NOEC, LOEC, LC10 and LC50 were calculated. All tested compounds caused lethal as well as nonlethal malformations during embryo development. The effects of PBDEs in the different life stages of turbot were analysed. PBDEs seemed to be teratogenic at concentrations higher than...
Tipo: Manuscript
Palavras-chave: Chemistry; Ecology; Earth &amp; Environment.
Ano: 2010
URL: http://precedings.nature.com/documents/4656/version/1

Structural and Dynamic Studies of Amino Acids, Proteins and Nucleic Acids By Chemical-Hyperspectral Imaging, FT-IR/NIR, Vibro-Rotational Spectroscopy, Plasma, Microwave and Neutron Spectroscopy
Provedor de dados: 17
Autores: I. C. Baianu.
A detailed review of structural and dynamic studies of amino acids, proteins and nucleic acids by spectroscopic techniques: microwaves,  near infrared, UV, X-rays and neutrons, including also EXAFS, chemical-hyperspectral imaging and fluorescence correlation spectroscopy and FLIM, FRAP imaging with references, instrumentation diagrams and  application examples for several related areas.
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics &amp; Genomics; Molecular Cell Biology; Bioinformatics; Data Standards.
Ano: 2012
URL: http://precedings.nature.com/documents/7079/version/1

Complex Systems Analysis of Arrested Neural Cell Differentiation during Development and Analogous Cell Cycling Models in Carcinogenesis
Provedor de dados: 17
Autores: I C. Baianu; V. I. Prisecaru.
A new approach to the modular, complex systems analysis of nonlinear dynamics of arrested neural cell Differentiation--induced cell proliferation during organismic development and the analogous cell cycling network transformations involved in carcinogenesis is proposed. Neural tissue arrested differentiation that induces cell proliferation during perturbed development and Carcinogenesis are complex processes that involve dynamically inter-connected biomolecules in the intercellular, membrane, cytosolic, nuclear and nucleolar compartments. Such &amp;#x27;dynamically inter-connected&amp;#x27; biomolecules form numerous inter-related pathways referred to as &amp;#x27;molecular networks&amp;#x27;. One such family of signaling pathways contains the cell...
Tipo: Manuscript
Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics &amp; Genomics; Molecular Cell Biology; Neuroscience; Bioinformatics.
Ano: 2012
URL: http://precedings.nature.com/documents/7101/version/1

MRI and MRSI Application in Neurodegeneration
Provedor de dados: 17
Autores: Rakesh Sharma.
MRI combined with MR spectroscopy generates better information of both brain tissue composition and mesurement of metabolites or neurochemicals in multiple sclerosis(MS), Alzheimer&amp;#x27;s disease and epilepsy. New fast imaging techniques are technical advance in visualizing accurate anatomy and measurement of absolute neurochemicals in brain. Gray metter seated MS lesions is a new form of disease and lesion may appear normal on MRI but show spectroscopy peaks. High magnetic field scanners are available for fast imaging.
Tipo: Presentation
Palavras-chave: Biotechnology; Chemistry; Neuroscience; Bioinformatics.
Ano: 2010
URL: http://precedings.nature.com/documents/4317/version/1

A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates
Provedor de dados: 17
Autores: Sierra Rayne; Kaya Forest.
New experimental data is available in the literature regarding the octanol-water distribution behavior of representative straight chain perfluoroalkyl carboxylate (PFCA) and sulfonate (PFSA) congeners. The current study provides the first investigation into the predictive ability of various software programs for estimating the corresponding octanol-water partitioning (log P) and distribution (log D) constants of PFCAs and PFSAs. Wide predictive variation was found within and between the various methods. Several programs were able to accurately estimate the log P/D fragmental contributions of a -CF~2~- group for PFCAs, as well as the associated Gibbs free energies for partitioning into octanol from water due to the hydrophobic character of the...
Tipo: Manuscript
Palavras-chave: Chemistry; Earth &amp; Environment.
Ano: 2009
URL: http://precedings.nature.com/documents/3282/version/2

Repair of UVB-Damaged Skin by the antioxidant sulphated flavone glycoside Thalassiolin B Isolated from the marine plant Thalassia testudinum Banks ex König
Provedor de dados: 20
Autores: Regalado, E.L.; Rodríguez, M.; Menéndez, R.; Concepción, A.A.; Nogueiras, C.; Laguna, A.; Rodríguez, A.A.; Williams, D.E.; Lenzo-Luaces, P.; Valdés, O.; Hernandez, Y.
Daily topical application of the aqueous ethanolic extract of the marine sea grass, Thalassia testudinum, on mice skin exposed to UVB radiation resulted in a dose dependent recovery of the skin macroscopic alterations over a 6-day period. Maximal effect (90%) occurred at a dose of 240 μg/cm2, with no additional effects at higher doses. Bioassay-guided fractionation of the plant extract resulted in the isolation of thalassiolin B (1). Topical application of 1 (240 μg/cm2) markedly reduces skin UVB-induced damage. In addition, thalassiolin B scavenged 2,2-diphenyl-2-picrylhydrazyl radical with an EC50=100 μg/ml. These results suggest that thalassiolin B is responsible for the skin regenerating effects of the crude extract of T. testudinum
Tipo: Journal Contribution
Palavras-chave: Chemistry; Pharmacology; Chemistry; Pharmacology; Http://aims.fao.org/aos/agrovoc/c_1522; Http://aims.fao.org/aos/agrovoc/c_5760.
Ano: 2009
URL: http://hdl.handle.net/1834/3865

Der Abbau von p-Hydroxybenzoesäure, Protocatechusäure und Gallussäure im Boden
Provedor de dados: 20
Autores: Kunze, Ch.
La velocidad de descomposición de tres fenólicos, el p-hidroxibenzoico, el protocatecúico y el gálico, los cuales se diferencian en el número de grupos OH, fue investigada en el suelo. Con el aumento de grupos OH aumenta también la velocidad de descomposición microbial. El ácido gálico se descompone más rápido que el protocatecúico y este a su vez más rápido que  el phidroxibenzoico.
Tipo: Journal Contribution
Palavras-chave: Phenols; Chemistry; Phenols; Chemistry; Http://aims.fao.org/aos/agrovoc/c_13300; Http://aims.fao.org/aos/agrovoc/c_1522.
Ano: 1972
URL: http://hdl.handle.net/1834/3430

Bromopyrrole alkaloids from the Caribbean sponge Agelas cerebrum
Provedor de dados: 20
Autores: Regalado, E.L.; Laguna, A.; Mendiola, J.; Thomas, O.P.; Nogueiras, C.
Bioguided fractionation of Agelas cerebrum crude extract resulted in isolation of four bromopyrrole and four bromopyrrole aminoimidazole alkaloids, identified as 5-bromopyrrole-2-carboxylic acid (1), 4-bromopyrrole-2-carboxylic acid (2), 3,4-bromopyrrole-2-carboxylic acid (3), 4,5-bromopyrrole-2-carboxylic acid (4), oroidin (5), bromoageliferin (6), dibromoageliferin (7) and dibromosceptrin (8) on the basis of spectroscopic data analyses (UV, IR, HRMS, 1D and 2D NMR) and comparison with literature data. This is the first report of compounds 2 and 3 in a marine sponge belonging to the Agelas genus and the first evidence of the presence of 1 from a natural source.
Tipo: Journal Contribution
Palavras-chave: Alkaloids; Sponges; Chemistry; Chemistry; Alkaloids; Sponges; Http://aims.fao.org/aos/agrovoc/c_1522; Http://aims.fao.org/aos/agrovoc/c_269; Http://aims.fao.org/aos/agrovoc/c_7321.
Ano: 2010
URL: http://hdl.handle.net/1834/3862

Calidad ambiental de la zona costera del Golfo de Batabanó, Cuba
Provedor de dados: 20
Autores: Martínez Canals, M.; Montalvo, J.F.; Miravet, M.E.; Lugioyo, M.; Loza, S.; Pérez, R.; García, I.; Rodríguez, A.; Cesar, M.E.; Esponda, S.; Sánchez, M.; Delgado, V.
The anthropogenic affectation was evaluated on the coast N of the Gulf of Batabanó in May 2003 (corresponding to the provinces of Matanzas and Havana), in areas located in the line of the coast. The results were compared with the historical information of the sector. In the coast N and the Ensenada of the Broa, the parameters oxygen saturation, DBO5 and DQO showed characteristic high values of eutrofication. The biggest contribution in the Cianoficies was in the near coastal areas to sources of organic contamination. In the case of the nutrients they show specific data of mesothrofic waters with tendency to the eutrofization and the silts presented a high affectation for toxic metals. The area near to Guanímar is distinguished to present conditions of...
Tipo: Proceedings Paper
Palavras-chave: Phytoplankton; Water quality; Primary production; Chemistry; Environmental monitoring; Phytoplankton; Water quality; Primary production; Chemistry; Environmental monitoring; Http://aims.fao.org/aos/agrovoc/c_13344; Http://aims.fao.org/aos/agrovoc/c_16061; Http://aims.fao.org/aos/agrovoc/c_34329; Http://aims.fao.org/aos/agrovoc/c_1522; Http://aims.fao.org/aos/agrovoc/c_37876.
Ano: 2006
URL: http://hdl.handle.net/1834/2172

Modelling the influence of ecological interactions on reactive transport processes in sediments
Provedor de dados: 27
Autores: Meysman, F.
Within the natural sciences, it has long been recognized that biological activity can modify the texture, structure and composition of surface sediments. Darwin (1881) already examined the stirring of soils by burrowing earthworms and made detailed observations on how these organisms affect soil processes. A similar phenomenon can be observed in aquatic sediments, which are inhabited by a diverse biological community, supported by the flux of organic matter and oxygen from the overlying water column. Surface sediments of oceans, estuaries, lakes and rivers are highly active biogeochemical environments and an effective way to generate insight in the complexity of the interactions is by means of so-called general early diagenetic models (e.g. Soetaert et al,...
Tipo: Info:eu-repo/semantics/doctoralThesis
Palavras-chave: Chemistry; Ecology; Hydrology; Model; Sediment; Water.
Ano: 2001
URL: http://www.vliz.be/nl/open-marien-archief?module=ref&refid=8063

The ceramic artifacts in archaeological black earth (terra preta) from Lower Amazon Region, Brazil: chemistry and geochemical evolution
Provedor de dados: 36
Autores: Costa,Marcondes Lima da; Kern,Dirse Clara; Pinto,Alice Helena Eleotério; Souza,Jorge Raimundo da Trindade.
This paper carried out a chemical investigation of archaeological ceramic artifacts found in archaeological sites with Black Earth (ABE) in the Lower Amazon Region at Cachoeira-Porteira, State of Pará, Brazil. The ceramic artifacts, mostly of daily use, belong to Konduri culture (from 900 to 400 years BP). They are constituted of SiO2, Al2O3, Fe2O3, Na2O and P2O5; SiO2 and Al2O3 together add up to 80 % and indicate influence of acid rocks, transformed into clay minerals basically kaolinite. The relative high contents of P2O5 (2.37 % in average) come out as (Al,Fe)-phosphate, an uncommon fact in primitive red ceramics, but found in some roman and egyptian archaeological sites. The contents of the trace elements are similar or below the Earth's crust...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Terra preta; Black earth; Lower Amazon; Soil; Chemistry; Phosphorus; Geochemical Evolution.
Ano: 2004
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0044-59672004000300004