Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events

被引：418

作者：

E, Weinan ^{[1
,2
]}

Vanden-Eijnden, Eric ^{[3
]}

机构：

[1] Princeton Univ, Dept Math, Princeton, NJ 08544 USA

[2] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA

[3] NYU, Courant Inst Math Sci, New York, NY 10012 USA

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 | 2010年 / 61卷

关键词：

string method; activated process; minimum free energy path; transition-state theory; NUDGED ELASTIC BAND; MOLECULAR-DYNAMICS SIMULATIONS; PROTEIN-FOLDING KINETICS; STRING METHOD; FREE-ENERGY; SADDLE-POINTS; STATES; MODELS;

D O I：

10.1146/annurev.physchem.040808.090412

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：

Transition-path theory is a theoretical framework for describing rare events in complex systems. It can also be used as a starting point for developing efficient numerical algorithms for analyzing such rare events. Here we review the basic components of transition-path theory and path-finding algorithms. We also discuss connections with the classical transition-state theory.

引用

页码：391 / 420

页数：30

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