William L. Jorgensen

Pioneered computer modeling of chemical and biochemical systems. Key contributions include development of widely used energy functions for liquid water and bioorganic molecules, first simulations of organic reactions in solution, seminal studies of intermolecular interactions, and theory and applications of free-energy calculations (FEP) for molecular design with emphasis on discovery of drugs to combat HIV/AIDS, inflammation, and cancer. Current activities focus on computer-aided drug design, free-energy methodology, organic synthesis, biological assaying, and protein crystallography.