Energy landscapes of model polyalanines

被引：71

作者：

Mortenson, PN ^{[1
]}

Evans, DA ^{[1
]}

Wales, DJ ^{[1
]}

机构：

[1] Univ Chem Labs, Cambridge CB2 1EW, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 03期

关键词：

D O I：

10.1063/1.1484389

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：

A parallel searching algorithm based on eigenvector-following is used to generate databases of minima and transition states for all-atom models of Ac(ala)(12)NHMe and Ac(ala)(16)NHMe. The AMBER95 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 relate the results to the potential energy landscapes using disconnectivity graphs. The low-lying regions of both energy landscapes are compared and found to be remarkably similar. alpha-helix formation occurs via an ensemble of pathways involving both the N- and C-termini. The global minima of the two systems are also located using the CHARMM22 force field of Mackerell [J. Phys. Chem. B 102, 3586 (1998)], for comparison with AMBER95. (C) 2002 American Institute of Physics.

引用

页码：1363 / 1376

页数：14

共 68 条

[1] Accurate ab initio quantum chemical determination of the relative energetics of peptide conformations and assessment of empirical force fields [J].