Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics

Graham, SE; Smith, RD; Carlson, HA

Carlson, HA (reprint author), Univ Michigan, Coll Pharm, Dept Biophys, 428 Church St, Ann Arbor, MI 48109 USA.; Carlson, HA (reprint author), Univ Michigan, Coll Pharm, Dept Med Chem, 428 Church St, Ann Arbor, MI 48109 USA.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2018; 58 (2): 305

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 b......

Full Text Link