Recent Developments and Applications of the MMPBSA Method

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 application...

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Veröffentlicht in:Frontiers in molecular biosciences Jg. 4; S. 87
Hauptverfasser: Wang, Changhao, Greene, D'Artagnan, Xiao, Li, Qi, Ruxi, Luo, Ray
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Switzerland Frontiers Media S.A 10.01.2018
Schlagworte:
binding affinity
continuum solvation model
free energy simulation
MMPBSA
Molecular Biosciences
molecular recognition
binding affinity
continuum solvation model
molecular recognition
free energy simulation
MMPBSA
ISSN:2296-889X, 2296-889X
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Zusammenfassung: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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This article was submitted to Molecular Recognition, a section of the journal Frontiers in Molecular Biosciences
Edited by: Chia-en Chang, University of California, Riverside, United States
Reviewed by: Wei Chen, University of California, Riverside, United States; Haifeng Chen, Shanghai Jiao Tong University, China
ISSN:2296-889X
2296-889X
DOI:10.3389/fmolb.2017.00087