Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)(8)NHMe

Authors
Mortenson, PN Wales, DJ
Citation
Pn. Mortenson et Dj. Wales, Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)(8)NHMe, J CHEM PHYS, 114(14), 2001, pp. 6443-6454
Citations number
66
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
114
Issue
14
Year of publication
2001
Pages
6443 - 6454
Database
ISI
SICI code
0021-9606(20010408)114:14<6443:ELGOAD>2.0.ZU;2-I
Abstract
A parallel searching algorithm using eigenvector-following is used to gener ate databases of minima and transition states for an all-atom model of Ac(a la)(8)NHMe. The AMBER force field of Cornell [J. Am. Chem. Soc. 117, 5179 ( 1995)] is employed both with and without a simple implicit solvent. We use a master equation approach to analyze the dynamics of both systems, and rel ate the results to the potential energy landscapes using disconnectivity gr aphs. (C) 2001 American Institute of Physics.