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	Provedor de dados BABT (1) BJPS (1) Autor Kiani,Farhoush (2) Koohyar,Fardad (2) Abbaszadeh,Mehran (1) Behzadi,Hannaneh (1) Pousti,Mohammad (1) Palavra-chave Ab initio (1) Acid/dissociation constants (1) Asparagine (1) Atomic charge (1) Cation (1) Computational chemistry (1) DFT (1) Density Functional Theory (1) Dissociation constant (1) Muscimol (1) Nanodrug (1) Mais... Tipo do documento Info:eu-repo/semantics/article (2) Ano 2015 (2) País Brazil (2) Idioma Inglês (2)		Ordenar por:  Relevância Autor Título Ano Registros recuperados: 2 Primeira ... 1 ... Última Thermodynamic study of asparagine and glycyl-asparagine using computational methods BABT Kiani,Farhoush; Behzadi,Hannaneh; Koohyar,Fardad. This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work. Tipo: Info:eu-repo/semantics/article Palavras-chave: Dissociation constant; DFT; Ab initio; Atomic charge; Asparagine; Cation. Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477 Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution BJPS Kiani,Farhoush; Abbaszadeh,Mehran; Pousti,Mohammad; Koohyar,Fardad. In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements. Tipo: Info:eu-repo/semantics/article Palavras-chave: Nanodrug; Muscimol; Acid/dissociation constants; Computational chemistry; Density Functional Theory. Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502015000100213 Registros recuperados: 2 Primeira ... 1 ... Última

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