A new concise expression for the free energy of a reaction coordinate

被引：45

作者：

Schlitter, J ^{[1
]}

Klähn, M ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Biophys, D-44780 Bochum, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 05期

关键词：

D O I：

10.1063/1.1534578

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：

For processes that can be parametrized by a reaction coordinate, the calculation of the free energy against this coordinate is the first step towards equilibrium constants and transition rates. We present a new concise expression for the free energy that is computed from data sampled at a fixed (constrained) reaction coordinate. It is consistent with previous theories and satisfies a more general criterion for free energy profiles. (C) 2003 American Institute of Physics.

引用

页码：2057 / 2060

页数：4

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