William L. Jorgensen, Ph.D. - Yale University
William L. Jorgensen is the C. P. Whitehead Professor of
Chemistry at Yale University. Jorgensen is the developer of the
Optimized Potentials for Liquid State (OPLS) potential functions for
organic molecules (including proteins). He pioneered the methodology of
developing potential functions by fitting parameters to reproduce the
thermodynamic properties of pure liquids, which is now widely used by
other workers. He authored the
QikProp
program for ADME property prediction. Other interests include
calculation of the rates of chemical reactions of organic molecules in
liquids, determination of protein-ligand binding energies via free
energy perturbation theory, and methods for Monte Carlo simulations.