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organic and biomolecular systems. His research group has also pursued de novo drug design, synthesis, and protein crystallography, particularly for anti-infective, anti-proliferative, and anti-inflammatory agents. He pioneered the use of free-energy perturbation calculations for widespread applications including efficient drug lead optimization. With these methods, he developed improved
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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 work has been recognized by many awards including election to the American Academy of Arts and Sciences, the National Academy of Sciences, and
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6.- Zhang, C.-H.; Stone, E. A.; Deshmukh, M.; Ippolito, J. A.; Ghahremanpour, M.M.; Tirado-Rives, J.; Spasov, K.A.; Zhang, S.; Takeo, Y.; Kudalkar, S.N.; Liang, Z.; Isaacs, F.; Lindenbach, B.; Miller, S.J.; Anderson, K. S.; Jorgensen, W. L Potent non-covalent inhibitors of the main protease of
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force field, and his work on free-energy perturbation theory for modeling reactions in solution, protein-ligand binding, and drug design; he has over 450 publications in the field. Jorgensen was the Editor of the ACS Journal of
Chemical Theory and Computation from its founding in 2005 until 2022.
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methods, with application to the calculation of protein-ligand binding affinities, which have pharmaceutical applications. Most generally, the research goals include the development of theoretical and computational methods in order to gain a deeper understanding of structure and reactivity for
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5.- Ghahremanpour, M.; Tirado-Rives, J.; Deshmukh, M.; Ippolito, J. A.; Zhang, C.-H.;Cabeza de Vaca, I.; Liosi, M.-E.; Anderson, K. S.; Jorgensen, W. L.Identification of 14 Known Drugs as
Inhibitors of the Main Protease of SARS-CoV-2. ACS Med. Chem. Lett. 2020, 11, 2626-2533.>
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4.- Qian, Y.; Cabeza de Vaca, I.; Vilseck, J. Z.; Cole, D. J.; Tirado-Rives, J.; Jorgensen, W. L. Absolute Free Energy of
Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor. J. Phys. Chem. B 2019, 123, 8675-8685.
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International Academy of Quantum and Molecular Sciences. He has also received the ACS Award for Computers in Chemical and Pharmaceutical Research, the ACS Hildebrand Award, the
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SARS-CoV-2 from molecular sculpting of the drug parampanel guided by free-energy perturbation calculations. . ACS Central Sci. 2021, 7, 467-475.
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3.- Cabeza de Vaca, I.; Zarzuela, R.; Tirado-Rives, J.; Jorgensen, W. L. Robust FEP Protocols for
Creating Molecules in Solution.
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Jorgensen's research interests are broad and include the calculation of
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2. Jorgensen, W.L. Computer-Aided
Discovery of Anti-HIV Agents.
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from the article and its talk page, especially if potentially
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Members of the United States
National Academy of Sciences
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Yale
University Department of Chemistry William Jorgensen
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Office of Public
Affairs. 2009-05-15. Archived from
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484:William L. Jorgensen Google Scholar Page
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295:in 1970 and a Ph.D. from
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258:(born October 5, 1949,
222:Computational Chemistry
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80:"William L. Jorgensen"
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314:Arthur C. Cope Award
293:Princeton University
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190:Princeton University
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