Issue Date: March 12, 2012
Water’s Role In 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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