Coupling Supervised Molecular Dynamics (SuMD) with Entropy Estimations To Shine Light on the Stability of Multiple Binding Sites.
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DOI: 10.1021/acsmedchemlett.8b00490
Abstract: Exploring at the molecular level, all possible ligand-protein approaching pathways and, consequently, identifying the energetically favorable binding sites is considered crucial to depict a clear picture of the whole scenario of ligand-protein binding. In fact,… read more here.
Keywords: binding sites; multiple binding; ligand protein; molecular dynamics ... See more keywords