Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications

Abstract

Metal ions are ubiquitous in complex with proteins and play key roles in protein structure and function. The ion-protein interactions are electrostatic delicate in nature, however, the description of electrostatic interactions could be problematic in conventional additive fixed-charge force fields. With empowered computational sources going beyond the common approximations, many efforts have been done to take account in more elaborate electrostatic description in molecular modeling using more sophisticated physical models and dilated algorithms/implementations. Here we review rencent progress in advanced polarizable models and new impletment approaches towards accurate electrostatics and highlight some successful application cases in ion-protein interaction systems in recent years.