Articles with "alchemical grid" as a keyword



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Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors

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Published in 2020 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.26036

Abstract: Alchemical Grid Dock (AlGDock) is open‐source software designed to compute the binding potential of mean force—the binding free energy between a flexible ligand and a rigid receptor—for a small organic ligand and a biological macromolecule.… read more here.

Keywords: dock algdock; alchemical grid; algdock; grid dock ... See more keywords