Water Networks in Complexes between Proteins and FDA-Approved Drugs
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DOI: 10.1021/acs.jcim.2c01225
Abstract: Water molecules at protein–ligand interfaces are often of significant pharmaceutical interest, owing in part to the entropy which can be released upon the displacement of an ordered water by a therapeutic compound. Protein structures may… read more here.
Keywords: water networks; water sites; water; water molecules ... See more keywords
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