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| William L. Jorgensen | |
|---|---|
| Name | William L. Jorgensen |
| Nationality | American |
| Fields | Chemistry, Computational chemistry, Biophysics |
| Workplaces | Yale University, University of California, Los Angeles, DuPont |
| Alma mater | Brigham Young University, California Institute of Technology |
| Doctoral advisor | John D. Roberts |
| Known for | Development of free-energy perturbation methods, OPLS force fields, TIPnP water models |
William L. Jorgensen is an American computational chemist noted for pioneering methods in molecular modeling, force field development, and free-energy calculations. His work has influenced research at institutions such as Yale University and industries like DuPont, and intersected with advances in quantum chemistry, molecular dynamics, and drug discovery.
Jorgensen was educated in the United States, attending Brigham Young University for undergraduate studies and completing graduate work at the California Institute of Technology under John D. Roberts. During his formative years he engaged with topics linked to physical chemistry, spectroscopy, organic chemistry, and computational approaches contemporaneous with researchers at Bell Labs and IBM Research. His doctoral period connected him to the broader scientific milieu that included figures from Harvard University, Massachusetts Institute of Technology, and Stanford University.
Jorgensen held faculty positions at Yale University, where he rose to prominence in departments that collaborated with groups at Columbia University, Princeton University, and Cornell University. His career included sabbaticals and visiting appointments interacting with researchers at University of California, Los Angeles, Scripps Research, and industrial laboratories such as DuPont and Merck. He supervised students who later joined institutions including University of Chicago, University of Pennsylvania, University of Michigan, and national laboratories like Lawrence Berkeley National Laboratory and Argonne National Laboratory.
Jorgensen developed and refined computational methodologies including free-energy perturbation, Monte Carlo methods, and molecular dynamics techniques used in modeling solvation, protein-ligand binding, and conformational analysis. He created the OPLS series of force fields used by researchers at GlaxoSmithKline, Pfizer, Roche, and in academic settings such as Imperial College London and ETH Zurich. His work on water models (e.g., TIP3P, TIP4P variants) influenced simulation protocols employed by groups at University of Cambridge, Max Planck Society, Karolinska Institute, and Weizmann Institute of Science. Jorgensen introduced protocols for calculating relative and absolute binding free energies, informing projects at Novartis, AstraZeneca, Bayer, and consortia like the Drug Design Data Resource. His methodologies intersected with algorithms from Shelley D. Min-style developments, integrated with software trends emerging from Gaussian, Inc., AMBER, CHARMM, and GROMACS communities.
His publications include foundational articles in journals such as Journal of the American Chemical Society, Journal of Chemical Physics, Journal of Computational Chemistry, and Chemical Reviews. He authored papers detailing the OPLS force fields, solvation models, and free-energy perturbation applications that have been cited alongside works from Martin Karplus, Michael Levitt, Arieh Warshel, and John Pople. Software and parameter sets developed under his direction have been used by projects at Schrödinger, LLC, OpenEye Scientific, ACD/Labs, and incorporated into workflows at Stanford University and Yale School of Medicine for virtual screening and lead optimization. His studies on small-molecule conformational energetics and hydration thermodynamics are standard references for researchers at University of Oxford, University of California, Berkeley, and the National Institutes of Health.
Jorgensen's contributions have been recognized by awards and fellowships from organizations such as the American Chemical Society, Biophysical Society, and funding agencies including the National Science Foundation and the National Institutes of Health. He has been invited to give lectures at institutions like MIT, Caltech, Harvard University, Princeton University, and international meetings organized by International Union of Pure and Applied Chemistry and Gordon Research Conferences. Colleagues from Yale University, UCLA, Brigham Young University, and industry partners at Merck and Pfizer have honored his methodological impact through symposium issues and festschrifts.
Jorgensen's mentorship produced a network of scientists working at universities and companies such as University of Toronto, McGill University, Eli Lilly and Company, and Bristol-Myers Squibb. His legacy persists in widely used force fields and protocols taught in graduate courses at Yale School of Engineering & Applied Science, UC Berkeley, University of Illinois Urbana–Champaign, and presented at conferences including ACS National Meeting, Biophysical Society Annual Meeting, and Pacifichem. His influence continues through citations in literature spanning physical chemistry, pharmaceutical sciences, materials science, and computational method development.
Category:American chemists Category:Computational chemists