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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Autor principal: Twana Salih (Author)
Formato: Livro
Publicado em: College of Pharmacy / Mustansiriyah University, 2022-10-01T00:00:00Z.
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