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A comparative study was carried out to test the efficiency with Ž . Ž . which Metropolis Monte Carlo MC and stochastic dynamics SD sample the potential energy surface of the N-acetyl glycyl glycine methylamide peptide as defined by the united atom AMBER* force field. Boltzmann-weighted ensembles Ž were generated with variations of all internal degrees of freedom i.e., stretch, . bend, and torsion for a single N-acetyl glycyl glycine methylamide molecule at 300 K by 10-step MC and 100-ns SD simulations. As expected, both methods gave the same final energetic results. However, convergence was found to be ;10 times faster with MC than with SD as measured by comparisons of the populations of all symmetrically equivalent conformers. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1294]1299, 1998

Sampling potential energy surface of glycyl glycine peptide: Comparison of Metropolis Monte Carlo and stochastic dynamics