Simulated-tempering replica-exchange method for the multidimensionalversion

摘要

In this article, the general formulation of the multidimensional simulated-temperingreplica-exchange method is described. In previous works, the one-dimensional replica-exchangesimulated-tempering and simulated-tempering replica-exchange methods were developed. For theformer method, the weight factor of the one-dimensional simulated tempering is determined by ashort replica-exchange simulation and multiple-histogram reweighing techniques. For the lattermethod, the production run is a replica-exchange simulation with a few replicas not in the canonicalensembles but in the simulated-tempering ensembles which cover wide ranges of temperature.Recently, the general formulation of the multidimensional replica-exchange simulated temperingwas presented. In this article, the extension of the simulated-tempering replica-exchange method forthe multidimensional version is given. As an example of applications of the algorithm, atwo-dimensional replica-exchange simulation and two simulated-tempering replica-exchangesimulations have been performed. Here, an a-helical peptide system with a model solvent has beenused for the applications.