Physics and Chemistry Based Computational Approach to Conformational Change of Biomolecules

Abstract

I review several theoretical and computational approaches for calculating the conformational change of biomolecules, which is a key biomolecular event in cells. After discussing the motivation for the study of conformational change, I describe the path search algorithms in simple terms and discuss the application of the string method, a powerful path search method, to the calculation of minimum free energy pathways in an enzyme, adenylate kinase, which plays a role in converting ADP to AMP and ATP in cells. Finally I briefly mention a more advanced topic of path sampling for biomolecules.