AUTHOR=Wang Changhao , Greene D'Artagnan , Xiao Li , Qi Ruxi , Luo Ray TITLE=Recent Developments and Applications of the MMPBSA Method JOURNAL=Frontiers in Molecular Biosciences VOLUME=4 YEAR=2018 URL=https://www.frontiersin.org/journals/molecular-biosciences/articles/10.3389/fmolb.2017.00087 DOI=10.3389/fmolb.2017.00087 ISSN=2296-889X 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.