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Mapping the Energetics of Water–Protein and Water–Ligand Interactions with the “Natural” HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules

EngineeringWater–ligand InteractionsBiochemistryProtein FoldingPredictive ToolsBiomolecular InteractionMolecular RecognitionMedicineMolecular ModelingMolecular DynamicsBiomolecular ScienceBiophysicsComputational Biophysics