Computing bounds on free energy changes with one and two dimensional paths

被引：9

作者：

Jarque, C ^{[1
]}

Bruce, T ^{[1
]}

机构：

[1] MIT, DEPT CHEM, CAMBRIDGE, MA 02139 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1997年 / 101卷 / 45期

关键词：

D O I：

10.1021/jp9716795

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 rapid computation of free energy changes is important for molecular design. Here we examine the use of Hamiltonian switching simulations, which provide rigorous upper and lower bounds to free energy changes, for computing the solvation energy difference of small molecules. We explore a number of switching pathways to shorten the relaxation time of the system and improve convergence of the free energy bounds.

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收藏

页码：9402 / 9409

页数：8

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