Solvation affects drug design in a number of different manners. First, drug delivery often requires transport across or through qualitatively different biophases (e.g., blood, membranes, etc.), and the facility with which a drug molecule can pass from one phase to the other is dictated by the differential solvation effects in the two phases. Additionally, solvation influences the conformational behavior of drug molecules, which may play a role in binding efficiency to target receptors. Finally, interaction of a drug molecule with a target receptor requires the desolvation of both species, and this change in free energy is a part of the overall binding constant. This presentation will focus on efficient models for predicting solvation free energies and partitioning free energies between different phases with discussion of both the algorithms involved and their application to specific examples.

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1996-1997 Mathematics in High Performance Computing