Evaluating the Reliability of MM-PB/GB-SA Method for the Protein-Ligand Binding Free Energies Using Penicillopepsin-Inhibitor ligands
An accurate prediction of the ligand-receptor binding free energies (ΔG) is a critical step in the early stages of rational drug design. The Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) method is a popular approach to estimate ΔG. However, correlations between the predicted and the...
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College of Pharmacy / Mustansiriyah University,
2022-10-01T00:00:00Z.
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