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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Main Authors: Shiyu Wang (Author), Xiaolin Sun (Author), Wenqiang Cui (Author), Shuguang Yuan (Author)
Format: Book
Published: Frontiers Media S.A., 2022-12-01T00:00:00Z.
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3rd Floor Main Library

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