Matches in SemOpenAlex for { <https://semopenalex.org/work/W2954094311> ?p ?o ?g. }
- W2954094311 endingPage "9508" @default.
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- W2954094311 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 presented. This review intends to provide readers with guidance for practically applying MM/PBSA and MM/GBSA in drug design and related research fields." @default.
- W2954094311 created "2019-07-12" @default.
- W2954094311 creator A5011434518 @default.
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- W2954094311 creator A5035223959 @default.
- W2954094311 creator A5045389074 @default.
- W2954094311 creator A5056053058 @default.
- W2954094311 creator A5061120915 @default.
- W2954094311 date "2019-06-24" @default.
- W2954094311 modified "2023-10-14" @default.
- W2954094311 title "End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design" @default.
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