Thermodynamic study of asparagine and glycyl-asparagine using computational methods
Braz. arch. biol. technol
;
58(3): 477-486, May-Jun/2015. tab, graf
Artigo
em Inglês
| LILACS
| ID: lil-748200
ABSTRACT
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 pKa values and the theoretically ones in this work.
Texto completo:
DisponíveL
Índice:
LILACS (Américas)
Idioma:
Inglês
Revista:
Braz. arch. biol. technol
Assunto da revista:
Biologia
Ano de publicação:
2015
Tipo de documento:
Artigo
País de afiliação:
Irã
Instituição/País de afiliação:
Islamic Azad University/IR
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