Water’s Role In Drug Discovery | March 12, 2012 Issue - Vol. 90 Issue 11 | Chemical & Engineering News
Volume 90 Issue 11 | pp. 64-65
Issue Date: March 12, 2012

Water’s Role In Drug Discovery

New computational methods analyze effects of water in protein-ligand binding
Department: Science & Technology
News Channels: Biological SCENE
Keywords: computational chemistry, solvation, protein ligand, drug discovery

Computational chemists are advancing in their ability to account for water in molecular simulations for drug discovery. At a recent meeting, theorists described new developments in computational chemistry software that allow them to include water in simulations of protein-drug binding that are more explicit and more widely usable than ever before.

Theoreticians have long known that the simple “key in lock” picture of protein-drug binding—that protein-ligand binding is based on shape complementarity—is an extreme simplification. . . .

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