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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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Detalles Bibliográficos
Autores principales:	Wang, Shiyu, Sun, Xiaolin, Cui, Wenqiang, Yuan, Shuguang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Pharmacology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9751045/ https://www.ncbi.nlm.nih.gov/pubmed/36532746 http://dx.doi.org/10.3389/fphar.2022.1018351

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