William L. Jorgensen

William L. Jorgensen (born October 5, 1949) is an American chemist specializing in computational and medicinal chemistry, serving as the Sterling Professor of Chemistry at Yale University since 2009, having joined the Yale faculty in 1990.

He is renowned for pioneering computational studies of organic and biomolecular systems in aqueous solution, including the development of the influential OPLS (Optimized Potentials for Liquid Simulations) force fields and TIPnP water models that have enabled widespread modeling of biomolecular processes since the 1980s.

Jorgensen's research integrates free-energy perturbation methods for studying reaction mechanisms, host-guest binding, and equilibria; mixed quantum and molecular mechanics (QM/MM) simulations for organic and enzymatic reactions; and computer-aided drug design targeting proteins involved in infectious, inflammatory, and hyperproliferative diseases.

His approaches have facilitated the discovery of potent inhibitors, such as anti-HIV agents targeting reverse transcriptase and CXCR4, anti-inflammatory compounds against MIF and JAK2 kinase, and anti-cancer drugs for parasitic enzymes like TS-DHFR.

He has also developed key molecular modeling software, including BOSS for simulations, MCPRO for protein folding, and BOMB for generating combinatorial libraries in virtual screening.

Educated with an A.B. from Princeton University in 1970 and a Ph.D. from Harvard University in 1975, Jorgensen previously held positions at Purdue University before joining Yale.

He served as Director of Yale's Division of Physical Sciences & Engineering from 2009 to 2012 and was elected to the National Academy of Sciences in 2011 for his contributions to chemistry and computational biology.

Among his numerous honors are the ACS Award for Computers in Chemical and Pharmaceutical Research (1998), the Joel H. Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids (2012), the Tetrahedron Prize (2015), and the Arthur C. Cope Award (2024).