Tetrahedron Symposium Speaker Biography

William Jorgensen

Bill Jorgensen is the Whitehead Professor of Chemistry at Yale University. He was an undergraduate at Princeton and received a Ph.D. from Harvard under the guidance of Prof. E. J. Corey.

Bill is a pioneer of computational studies of organic chemistry in solution.  This has included development and application of widely used force fields including the TIPnP models for water, free-energy methods for organic reactions and host-guest binding, QM/MM simulations for organic and enzymatic reactions, and methods for computer-aided drug design. Bill continues to be a prolific software developer (BOSS, MCPRO, BOMB, QikProp), which has been essential to his technical advances. His combined applications of quantum and statistical mechanics, starting with SN2 reactions in 1984, dramatically enhanced the understanding of solvent effects on reactivity and provided the foundation for the QM/MM field. He clearly elucidated the importance of hydrogen bonding for catalysis of pericyclic reactions including Diels-Alder reactions and Claisen rearrangements. The central theme of molecular recognition evolved into his group’s current focus on de novo drug design and synthesis, particularly for anti-infective and anti-proliferative agents. His efficient route to potent inhibitors features use of BOMB to seek leads by growing combinatorial libraries in binding sites, followed by lead-optimization via free-energy calculations.

Among honors, Bill has received an ACS Cope Scholar Award, the ACS Award for Computers in Chemical and Pharmaceutical Research, the ISQBP Award in Computational Biology, the Sato International Award, and membership in the American Academy of Arts and Sciences. He has been a member of the NIH Medicinal Chemistry Study Section, a consultant or SAB member for many pharmaceutical and biotech companies, and a founder of Rib-X Pharmaceuticals. He is also the Editor of the ACS Journal of Chemical Information and Modeling and the Journal of Chemical Theory and Computation.