BINDING AFFINITIES OF HIV ASPARTYL PROTEASE INHIBITORS

Columbia Univ New York Morningside, New York NY

Investigators

Linked publications & trials

Abstract

Wearetryingtocalculatetherelativebinding-freeenergiesof various drugs to the HIV aspartyl protease. We have chosen a series of closely related compounds for which both high resolution x-ray structures and binding affinities are available. Preliminary results utilize a continuum solvation model and the OPLS-AA force field of Jorgensen and coworkers are highly encouraging. A. Scientific Subproject