Improvement of the reference interaction site model theory for calculating the partial molar volume of amino acids and polypeptides.

被引：24

作者：

Kinoshita, M ^{[1
]}

Imai, T

Kovalenko, A

Hirata, F

机构：

[1] Kyoto Univ, Inst Adv Energy, Kyoto 6110011, Japan

[2] Inst Mol Sci, Aichi 4448585, Japan

[3] Grad Univ Adv Studies, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 348卷 / 3-4期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(01)01129-0

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：

We propose a simple, efficient bridge correction of the one-dimensional reference interaction site model (1D-RISM) theory. By combining the modified RISM method with the Kirkwood-Buff theory, the partial molar volume (PMV) is calculated for the 20 amino acids and for oligopeptides of glutamic. acids in extended and oc-helix conformations. The bridge correction drastically improves agreement between the calculated values and the experimental data. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：337 / 342

页数：6

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