期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4818005
关键词
-
资金
- Canton of Geneva
- Canton of Vaud
- Hans Wilsdorf Foundation
- Louis-Jeantet Foundation
- University of Geneva
- University of Lausanne
- Ecole Polytechnique Federale de Lausanne
We introduce a simple and general approach to the problem of clustering structures from atomic trajectories of chemical reactions in solution. By considering distance metrics which are invariant under permutation of identical atoms or molecules, we demonstrate that it is possible to automatically resolve as distinct structural clusters the configurations corresponding to reactants, products, and transition states, even in presence of atom-exchanges and of hundreds of solvent molecules. Our approach strongly simplifies the analysis of large trajectories and it opens the way to the construction of kinetic network models of activated processes in solution employing the available efficient schemes developed for proteins conformational ensembles. (C) 2013 AIP Publishing LLC.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据