화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.14, 6443-6454, 2001
Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)(8)NHMe
A parallel searching algorithm using eigenvector-following is used to generate databases of minima and transition states for an all-atom model of Ac(ala)(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 relate the results to the potential energy landscapes using disconnectivity graphs.