Multidimensional replica-exchange method for free-energy calculations

被引：702
|
作者：
Sugita, Y [1 ]
Kitao, A
Okamoto, Y
机构：
[1] Inst Mol Sci, Dept Theoret Studies, Aichi 4448585, Japan
[2] Kyoto Univ, Grad Sch Sci, Dept Chem, Kyoto 6068502, Japan
[3] Grad Univ Adv Studies, Dept Funct Mol Sci, Aichi 4448585, Japan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 15期
关键词：
D O I：
10.1063/1.1308516
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 new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method. (C) 2000 American Institute of Physics. [S0021- 9606(00)50739-9].
引用
收藏
页码：6042 / 6051
页数：10
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