Generalized-Ensemble Monte Carlo Algorithms for Simulations of Proteins

摘要

We have developed new generalized-ensemble algorithms for Monte Carlo version. Some of new generalized-ensemble algorithms are the replica-exchange multicanonical algorithm, multicanonical replica-exchange method, and the replica-exchange simulated tempering. In this paper, the comparisons of performances of these algorithms are made, taking an example of a 17-residue helical peptide.