A Novel Method to Investigate Functionally-relevant Protein Dynamics

Abstract

A novel method has been developed in order to determine both structure and dynamics of proteins using a molecular simulation and experimental data. This is based on the concept of the Jumping-Among-Minima model. In this method, inter-substate fluctuations are determined by molecular simulation and inter-substate motions are determined so as to reproduce experimental data. Slow dynamics of proteins and its relation to protein functions are discussed.