Configurational entropy of protein: A combined approach based on molecular simulation and integral-equation theory of liquids

被引：32

作者：

Chong, Song-Ho ^{[1
]}

Ham, Sihyun ^{[1
]}

机构：

[1] Sookmyung Womens Univ, Dept Chem, Seoul 140742, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 504卷 / 4-6期

关键词：

FREE-ENERGY; MECHANICS; ABSOLUTE;

D O I：

10.1016/j.cplett.2011.02.006

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 report the recent development of a theoretical method to calculate the protein configurational entropy in explicit solvent from statistical properties of the solvent-averaged protein potential energy surface. This method can be implemented by combining molecular simulation and integral-equation theory of liquids. Our method does not assume Gaussian distribution of protein configurations, and can be applied to unfolded or misfolded states of protein in which an average protein structure is not well defined. An illustrative application is made to misfolded state of 42-residue amyloid beta protein in water. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：225 / 229

页数：5

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