Coarse-Grained Molecular Dynamics Simulation of IPMDH Proteins

Abstract

We have performed molecular dynamics simulation of coarse-grained model of IPMDH protein to study the effect of mutation to the binding sites of protein. We replace original amino acids on the surface by negatively or positively charged amino acids. We also study the effect of solvent to the binding of proteins. Our computational study may be useful for future experimental study of protein bindings.