William Jorgensen is a distinguished Sterling Professor of Chemistry at Yale University, recognized as a leading authority in computational molecular science. Born in New York City on October 5 1949 he earned his A.B. from Princeton University in 1970 and completed his Ph.D. in Chemical Physics at Harvard University in 1975 under Nobel laureate Elias J. Corey. He established his independent career at Purdue University where he served as professor from 1975 to 1990 before joining Yale University in 1990 as the Whitehead Professor of Chemistry. His leadership extended to serving as Director of the Division of Physical Sciences and Engineering at Yale from 2009 to 2012 cementing his influence in academic administration.
Jorgensen has pioneered transformative methodologies in computational chemistry that have become foundational to modern molecular modeling and drug discovery. His development of the TIP3P TIP4P and TIP5P water models revolutionized the accurate simulation of aqueous environments while his creation of the OPLS force field provided a critical framework for predicting molecular behavior. His groundbreaking work on free-energy perturbation theory enabled precise calculation of binding affinities and reaction thermodynamics profoundly impacting rational drug design approaches. With over 400 published articles his research group has consistently advanced computational techniques including mixed quantum and molecular mechanics simulations that bridge theoretical chemistry with practical pharmaceutical applications.
As an elected member of the National Academy of Sciences and a Fellow of the American Chemical Society Jorgensen has shaped the trajectory of computational chemistry through both scholarly contributions and institutional leadership. He served as founding Editor of the ACS Journal of Chemical Theory and Computation from 2005 to 2022 establishing it as the premier publication in the field while co-directing the NFCR Center for Anti-Cancer Drug Design and Discovery from 2005 to 2010. His numerous accolades including the ACS Award for Computers in Chemical and Pharmaceutical Research and the Hildebrand Award reflect his paradigm-shifting contributions to theoretical chemistry. Jorgensen continues to advance computational methodologies with recent work on enthalpies and entropies of hydration demonstrating his enduring commitment to refining the precision of molecular simulations for biomedical applications.
