Journal of Chemical Physics, Vol.117, No.3, 1363-1376, 2002
Energy landscapes of model polyalanines
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.