Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality

被引：638

作者：

Park, S

Khalili-Araghi, F

Tajkhorshid, E

Schulten, K ^{[1
]}

机构：

[1] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

[2] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 06期

关键词：

D O I：

10.1063/1.1590311

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：

Jarzynski's equality is applied to free energy calculations from steered molecular dynamics simulations of biomolecules. The helix-coil transition of deca-alanine in vacuum is used as an example. With about ten trajectories sampled, the second order cumulant expansion, among the various averaging schemes examined, yields the most accurate estimates. We compare umbrella sampling and the present method, and find that their efficiencies are comparable. (C) 2003 American Institute of Physics.

引用

页码：3559 / 3566

页数：8

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