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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Frontiers Media S.A.,
2022-12-01T00:00:00Z.
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