| Autor: |
Mortenson, Paul N., Evans, David A., Wales, David J. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 7/15/2002, Vol. 117 Issue 3, p1363, 14p, 7 Charts, 9 Graphs |
| Abstrakt: |
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)[sub 12]NHMe and Ac(ala)[sub 16]NHMe. The AMBER95 force field of Cornell et al. [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, α-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 et al. [J. Phys. Chem. B 102, 3586 (1998)], for comparison with AMBER95. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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