Protein structure predictions by enhanced conformational sampling methods

Abstract

In this Special Festschrift Issue for the celebration of Professor Nobuhiro Gō’s 80th birthday, we review enhanced conformational sampling methods for protein structure predictions. We present several generalized-ensemble algorithms such as multicanonical algorithm, replica-exchange method, etc. and parallel Monte Carlo or molecular dynamics method with genetic crossover. Examples of the results of these methods applied to the predictions of protein tertiary structures are also presented.