Free energy simulations over creation/annihilation paths for a flexible solute

被引：2

作者：

Mezei, M ^{[1
]}

机构：

[1] CUNY Mt Sinai Sch Med, Dept Physiol & Biophys, New York, NY 10029 USA

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 1-2期

关键词：

free energy simulation; flexible solute; creation/annihilation path; scaled constraint method;

D O I：

10.1080/08927020211976

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：

The inclusion of molecular flexibility into free energy simulations over creation/annihilation paths has been analyzed. A new formalism is presented for such simulations with the intramolecular degrees of freedom being active during the simulation and a recently introduced path is reviewed that allows the inclusion of the flexibility using separate simulations.

引用

页码：39 / 44

页数：6

共 13 条

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