Transiting the molecular potential energy surface along low energy pathways : the TRREAT algorithm

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 34(2013), 29 vom: 05. Nov., Seite 2502-13
1. Verfasser:	Campañá, Carlos (VerfasserIn)
Weitere Verfasser:	Miller, Ronald E
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2013
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Hessian matrix eigenvectors conformational changes energy landscape exploration molecular systems transition state energies

Beschreibung
Zusammenfassung:	Copyright © 2013 Wiley Periodicals, Inc. The Transition Rapidly exploring Random Eigenvector Assisted Tree (TRREAT) algorithm is introduced to perform searches along low curvature pathways on a potential energy surface (PES). The method combines local curvature information about the PES with an iterative Rapidly exploring Random Tree algorithm (LaValle, Computer Science Department, Iowa State University, 1998, TR98-11) that quickly searches high-dimensional spaces for feasible pathways between local minima. Herein, the method is applied to identifying conformational changes of molecular systems using Cartesian coordinates while avoiding a priori definition of collective variables. We analyze the pathway identification problem for alanine dipeptide, cyclohexane and glycine using nonreactive and reactive forcefields. We show how TRREAT-identified pathways can be used as valuable input guesses for double-ended methods such as the Nudged Elastic Band when ascertaining transition state energies. This method can be utilized to improve/extend the reaction databases that lie at the core of automatic chemical reaction mechanism generator software currently developed to build kinetic models of chemical reactions
Beschreibung:	Date Completed 28.04.2014 Date Revised 30.09.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.23408