William Jorgensen PhD

William L. Jorgensen (born October 5, 1949, in New York) is a Sterling Professor of Chemistry at Yale University. He is known for his work in the field of computational chemistry. Some of his contributions include the TIP3P, TIP4P, and TIP5P water models, the OPLS force field, free-energy perturbation theory for modeling reactions in solution, protein-ligand binding, and drug design. Jorgensen served as the Editor of the ACS Journal of Chemical Theory and Computation from its founding in 2005 until 2022.

Jorgensen earned a bachelor's degree from Princeton University in 1970 and a PhD from Harvard University in 1975 in Chemical Physics while studying under Elias J. Corey.[4] Jorgensen then worked at Purdue University from 1975 to 1990 first as an assistant professor and then later as a Professor. He joined the Yale faculty in 1990 and has remained there since.

Jorgensen's research interests include the calculation of free energy of reactions using quantum mechanics, molecular mechanics, and Metropolis Monte Carlo methods. These methods have application to the calculation of protein-ligand binding affinities. Generally, the research goals involve developing theoretical and computational methods to contribute to the understanding of the structure and reactivity of organic and biomolecular systems. His research group has also pursued de novo drug design, synthesis, and protein crystallography.