Thermodynamic Study of Asparagine and Glycyl-Asparagine Using Computational Methods

被引：6

作者：

Kiani, Farhoush ^{[1
]}

Behzadi, Hannaneh ^{[1
]}

Koohyar, Fardad ^{[1
]}

机构：

[1] Islamic Azad Univ, Ayatollah Amoli Branch, Fac Sci, Dept Chem, Amol, Iran

来源：

BRAZILIAN ARCHIVES OF BIOLOGY AND TECHNOLOGY | 2015年 / 58卷 / 03期

关键词：

Dissociation constant; DFT; Ab initio; atomic charge; asparagine; cation; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; PK(A) VALUES; CARBOXYLIC-ACIDS; AQUEOUS-SOLUTION; DISSOCIATION-CONSTANTS; PEPTIDE CONFORMATIONS; ORGANIC-ACIDS; MOLECULES; ENERGY;

D O I：

10.1590/S1516-8913201500424

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

This work aimed to develop an ab initio procedure for accurately calculating pK(a) 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 pK(a) values and the theoretically ones in this work.

引用

页码：477 / 486

页数：10

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