A simple ansatz to describe thermodynamic quantities of peptides and proteins at low temperatures

被引:3
作者
Hansmann, UHE [1 ]
De Forcrand, P
机构
[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 444, Japan
[2] ETH Zurich, Swiss Ctr Sci Comp, CH-8092 Zurich, Switzerland
来源
INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 1997年 / 8卷 / 05期
关键词
mean-field-like model for proteins; multicanonical weights;
D O I
10.1142/S0129183197000953
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with numerical results of an all-atoms simulation. Our approach can be used to determine the weights for a multicanonical simulation of the molecule under consideration.
引用
收藏
页码:1085 / 1093
页数:9
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