Recent Developments and Applications of the MMPBSA Method

Overview

Journal Front Mol Biosci

Specialty Biology

Date 2018 Jan 26

PMID 29367919

Citations 163

Authors

Changhao Wang

DArtagnan Greene

Li Xiao

Ruxi Qi

Ray Luo

Affiliations

Soon will be listed here.

Abstract

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been widely applied as an efficient and reliable free energy simulation method to model molecular recognition, such as for protein-ligand binding interactions. In this review, we focus on recent developments and applications of the MMPBSA method. The methodology review covers solvation terms, the entropy term, extensions to membrane proteins and high-speed screening, and new automation toolkits. Recent applications in various important biomedical and chemical fields are also reviewed. We conclude with a few future directions aimed at making MMPBSA a more robust and efficient method.

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