Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics
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DOI: 10.1021/acs.jcim.7b00268
Abstract: Water molecules are an important factor in protein-ligand binding. Upon binding of a ligand with a protein's surface, waters can either be displaced by the ligand or may be conserved and possibly bridge interactions between… read more here.
Keywords: mixed solvent; water; protein surface; displaceable water ... See more keywords