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His current research includes such areas as the use of modern theoretical methods and computers to solve problems concerning structure and reactivity for organic and biomolecular systems, computer-aided drug design, and the synthesis and testing of anti-infective and anti-proliferative agents.
He is considered a pioneer in the field of computational chemistry. Some of his contributions include the TIP3P and TIP4P water models, the OPLS force field, and his work on free-energy perturbation theory for modeling reactions and molecular recognition in solution. He developed the Optimized Potentials for Liquid State (OPLS) potential functions for organic molecules (including proteins). He pioneered the methodology of developing potential functions by fitting parameters to reproduce the thermodynamic properties of pure liquids, which is now widely used by other researchers.
His honors include the ACS Award for Computers in Chemical & Pharmaceutical Research, Arthur C. Cope Scholar Award, and the Award in Computational Biology from the Intl. Society for Quantum Biology & Pharmacology. He is a fellow of the American Association for the Advancement of Science and the Alfred P. Sloan Foundation, and a member of the American Academy of Arts and Sciences.