Robust Perron cluster analysis in conformation dynamics

被引：366

作者：

Deuflhard, P ^{[1
]}

Weber, M ^{[1
]}

机构：

[1] Konrad Zuse Zentrum Informat Tech, D-14195 Berlin, Germany

来源：

LINEAR ALGEBRA AND ITS APPLICATIONS | 2005年 / 398卷

关键词：

Markov chains; cluster algorithms; Perron cluster analysis; conformation dynamics;

D O I：

10.1016/j.laa.2004.10.026

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

The key to molecular conformation dynamics is the direct identification of metastable conformations, which are almost invariant sets of molecular dynamical systems. Once some reversible Markov operator has been discretized, a generalized symmetric stochastic matrix arises. This matrix can be treated by Perron cluster analysis, a rather recent method involving a Perron cluster eigenproblem. The paper presents an improved Perron cluster analysis algorithm, which is more robust than earlier suggestions. Numerical examples are included. (C) 2004 Elsevier Inc. All rights reserved.

引用

页码：161 / 184

页数：24

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