End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
Zhejiang University · University of Pittsburgh · +4 more institutions
Abstract
Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods for binding free energy prediction since they are more accurate than most scoring functions of molecular docking and less computationally demanding than alchemical free energy methods. MM/PBSA and MM/GBSA have been widely used in biomolecular studies such as protein folding, protein-ligand binding, protein-protein interaction, etc. In this review, methods to adjust the polar solvation energy and to improve the performance of MM/PBSA and MM/GBSA calculations are reviewed and discussed. The latest applications of MM/GBSA and MM/PBSA in drug design are also…
Citation impact
- FWCI
- 61.18
- Percentile
- 100%
- References
- 432
Authors
7Topics & keywords
- Chemistry
- Drug
- Point (geometry)
- Nanotechnology
- Biochemical engineering
- Pharmacology
- Affordable and clean energy
Funding
- NNNational Natural Science Foundation of ChinaAwards: 21575128, 91753103, 21433004, 81773632
- MOMinistry of Science and Technology of the People's Republic of ChinaAwards: 2016YFA0501700, 2016YFB0201700
- SMShanghai Municipal Education CommissionAward: 201701070005E00020
- NINational Institute of General Medical SciencesAwards: R01-GM079383, R21-GM097617