Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance

Abstract

AbstractUnderstanding the mechanism of mechanobiological processes at the molecular level is an important challenge in modern biophysics. Despite recent advances in experimental and numerical techniques, the intrinsic multiscale nature of mechanobiological processes makes it difficult to meet such challenge in many systems of interest. Recently, a continuum-mechanics based hierarchical modeling and simulation framework has been established and applied to study the mechanical responses and gating behaviors of a prototypical system, the mechanosensitive channel of large conductance (MscL) in bacteria Escherichia coli (E. coli), from which several putative gating mechanisms have been testified and new insights deduced. This article reviews these latest findings and suggests possible improvements for future modeling work. The computationally efficient and versatile continuum-based protocol is expected to make contributions to a variety of mechanobiology problemsKeywordsMolecular biomechanicsComputationMechanosensitive channel