Solvation thermodynamics of protein studied by the 3D-RISM theory

被引：89

作者：

Imai, T

Kovalenko, A

Hirata, F ^{[1
]}

机构：

[1] Ritsumeikan Univ, Dept Biosci & Bioinformat, Kusatsu, Shiga 5258577, Japan

[2] Natl Res Council Canada, Natl Inst Nanotechnol, Edmonton, AB T6G 2V4, Canada

[3] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 395卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.06.140

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The partial molar volume and the solvation free energy of five globular proteins in aqueous solutions are calculated by the three-dimensional reference interaction site model theory, a modern integral equation theory of molecular liquids. The partial molar volume calculated by the theory shows quantitative agreement with the corresponding experimental data. Concerning the solvation free energy, the theoretical results are compared with estimations by an empirical method which uses the accessible surface area of atoms, because the corresponding experimental data are not available. Possible applications of the method to problems related to the solvation thermodynamics of protein are discussed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

共 32 条

[1] An integral equation to describe the solvation of polar molecules in liquid water [J].