Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
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DOI: 10.1021/acs.jcim.2c01610
Abstract: Macromolecular recognition and ligand binding are at the core of biological function and drug discovery efforts. Water molecules play a significant role in mediating the protein–ligand interaction, acting as more than just the surrounding medium… read more here.
Keywords: solvation correlation; water; thermodynamics; correlation effects ... See more keywords