Effective sampling in the configurational space of a small peptide by the multicanonical-multioverlap algorithm.

摘要: We propose a generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing non-Boltzmann weight factor, this method realizes random walk in multidimensional, energy-overlap space and explores widely configurational including specific configurations, where overlap of configuration with respect reference state is measure for structural similarity. apply molecular dynamics penta peptide, Met-enkephalin, vacuum test system. also multicanonical multioverlap methods system purpose comparisons. see that effective sampling configurations more than other two methods. Furthermore, from results simulation, obtain local-minimum Met-enkephalin