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Provedor de dados:  BABT
País:  Brazil
Título:  Thermodynamic study of asparagine and glycyl-asparagine using computational methods
Autores:  Kiani,Farhoush
Behzadi,Hannaneh
Koohyar,Fardad
Data:  2015-06-01
Ano:  2015
Palavras-chave:  Dissociation constant
DFT
Ab initio
Atomic charge
Asparagine
Cation
Resumo:  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
Idioma:  Inglês
Identificador:  http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477
Editor:  Instituto de Tecnologia do Paraná - Tecpar
Relação:  10.1590/S1516-8913201500424
Formato:  text/html
Fonte:  Brazilian Archives of Biology and Technology v.58 n.3 2015
Direitos:  info:eu-repo/semantics/openAccess
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