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- W2072552457 abstract "A comparative study was carried out to test the efficiency with 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 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 108-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. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1294–1299, 1998" @default.
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- W2072552457 title "Sampling potential energy surface of glycyl glycine peptide: Comparison of Metropolis Monte Carlo and stochastic dynamics" @default.
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- W2072552457 doi "https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1294::aid-jcc9>3.0.co;2-f" @default.
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