MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins
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DOI: 10.3389/fphar.2022.1018351
Abstract: 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… read more here.
Keywords: dielectric constants; binding free; energy; free energy ... See more keywords