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William L. Jorgensen

William L. Jorgensen

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Chemistry
USA
2025

D-Index & Metrics

Chemistry

D-Index
134
Citations
150827
World Ranking
260
National Ranking
125

Research.com Recognitions

  • 2025 - Research.com Chemistry in United States Leader Award
  • 2015 - Tetrahedron Prize for Creativity in Organic Chemistry or Bioorganic and Medicinal Chemistry, Elsevier
  • 2011 - Member of the National Academy of Sciences
  • 2009 - Fellow of the American Chemical Society
  • 2007 - Fellow of the American Academy of Arts and Sciences
  • 1994 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 1979 - Fellow of Alfred P. Sloan Foundation

Overview

William L. Jorgensen is affiliated with Yale University in the United States. Their research spans multiple fields and subfields including History and Philosophy of Science, Molecular Biology, Infectious Diseases, Computational Theory and Mathematics, and General Health Professions.

The scientist's work covers various main topics such as Academic Writing and Publishing, Computational Drug Discovery Methods, SARS-CoV-2 and COVID-19 Research, Health Sciences Research and Education, Cytokine Signaling Pathways and Interactions, Protein Structure and Dynamics, and HIV/AIDS drug development and treatment.

William L. Jorgensen has published in several prominent venues. Frequent publication locations include ACS Medicinal Chemistry Letters, The Journal of Physical Chemistry B, Journal of Chemical Information and Modeling, Journal of Chemical Theory and Computation, and Journal of Medicinal Chemistry.

Among their recent papers are:

  • Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations, 2021, ACS Central Science
  • Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2, 2020, ACS Medicinal Chemistry Letters
  • Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease, 2021, Structure
  • Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency, 2021, ACS Medicinal Chemistry Letters
  • OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers, 2023, The Journal of Physical Chemistry B

Frequent co-authors working alongside William L. Jorgensen include:

  • Scott J. Miller
  • Kenneth M. Merz
  • Cynthia J. Burrows
  • Shu Wang
  • Hyun Jae Kim

Awards and honors received by William L. Jorgensen encompass:

  • Tetrahedron Prize for Creativity in Organic Chemistry or Bioorganic and Medicinal Chemistry, Elsevier, 2015
  • Member of the National Academy of Sciences, 2011
  • Fellow of the American Chemical Society, 2009
  • Fellow of the American Academy of Arts and Sciences, 2007
  • Fellow of the American Association for the Advancement of Science (AAAS), 1994
  • Fellow of Alfred P. Sloan Foundation, 1979

Best Publications

  • Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen;Jayaraman Chandrasekhar;Jeffry D. Madura;Roger W. Impey

  • Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

    William L. Jorgensen;David S. Maxwell;Julian Tirado-Rives

  • The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.

    William L. Jorgensen;Julian Tirado-Rives

  • Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†

    George A. Kaminski and;Richard A. Friesner;Julian Tirado-Rives and;William L. Jorgensen

  • OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

    Edward Harder;Wolfgang Damm;Jon Maple;Chuanjie Wu

  • A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

    Michael W. Mahoney;William L. Jorgensen

  • Optimized intermolecular potential functions for liquid hydrocarbons

    William L. Jorgensen;Jeffry D. Madura;Carol J. Swenson

  • The Many Roles of Computation in Drug Discovery

    William L. Jorgensen

  • Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

    Julian Tirado-Rives;William L Jorgensen

  • Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

    William L. Jorgensen;Julian Tirado-Rives

  • LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.

    Leela S. Dodda;Israel Cabeza de Vaca;Julian Tirado-Rives;William L. Jorgensen

  • Optimized intermolecular potential functions for liquid alcohols

    William L. Jorgensen

  • Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene

    William L. Jorgensen;Daniel L. Severance

  • Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

    William L. Jorgensen

  • Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

    Lingle Wang;Yujie Wu;Yuqing Deng;Byungchan Kim

  • Prediction of drug solubility from structure.

    William L. Jorgensen;Erin M. Duffy

  • Temperature and size dependence for Monte Carlo simulations of TIP4P water

    William L. Jorgensen;Jeffry D. Madura

  • The Organic Chemist's Book of Orbitals

    William Lester Jorgensen;Lionel Salem

  • Monte Carlo simulation of differences in free energies of hydration

    William L. Jorgensen;C. Ravimohan

  • OPLS ALL-ATOM FORCE FIELD FOR CARBOHYDRATES

    Wolfgang Damm;Antonio Frontera;Julian Tirado-Rives;William L. Jorgensen

  • Supramolecular chemistry.

    W L Jorgensen

Frequent Co-Authors

Julian Tirado-Rives
Julian Tirado-Rives Yale University
Alanna Schepartz
Alanna Schepartz University of California, Berkeley
Scott J. Miller
Scott J. Miller Yale University
Gilbert C. Walker
Gilbert C. Walker University of Toronto
Stuart J. Rowan
Stuart J. Rowan University of Chicago
Prashant V. Kamat
Prashant V. Kamat University of Notre Dame
Marc A. Hillmyer
Marc A. Hillmyer University of Minnesota
Vincent M. Rotello
Vincent M. Rotello University of Massachusetts Amherst
Gregory D. Scholes
Gregory D. Scholes Princeton University

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