MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins

MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins

Predicting protein-ligand binding free energy rapidly and accurately remains a challenging question in modern drug discovery. Molecular mechanics/Poisson-Boltzmann (Generalized Born) surface area (MM/PB(GB)SA) has emerged as an essential tool for accelerating cost-efficient binding free energy calcu...

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Bibliographic Details
Main Authors: Shiyu Wang, Xiaolin Sun, Wenqiang Cui, Shuguang Yuan
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-12-01
Series:Frontiers in Pharmacology
Subjects:
MM/PB(GB)SA
FEP
binding energy
membrane protein
soluble protein
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2022.1018351/full

Internet

https://www.frontiersin.org/articles/10.3389/fphar.2022.1018351/full

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