Replica-exchange molecular dynamics method for protein folding

被引：3696

作者：

Sugita, Y

Okamoto, Y ^{[1
]}

机构：

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

[2] Grad Univ Adv Studies, Dept Funct Mol Sci, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 1-2期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(99)01123-9

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 have developed a formulation for molecular dynamics algorithm for the replica-exchange method. The effectiveness of the method for the protein-folding problem is tested with the penta-peptide Met-enkephalin. The method can overcome the multiple-minima problem by exchanging non-interacting replicas of the system at several temperatures. From only one simulation run, one can obtain probability distributions in canonical ensemble for a wide temperature range using multiple-histogram reweighting techniques, which allows the calculation of any thermodynamic quantity as a function of temperature in that range. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：141 / 151

页数：11

共 41 条

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