Standout Papers

Comparison of simple potential functions for simulating liquid water 1983 2026 1997 2011 33.3k
  1. Comparison of simple potential functions for simulating liquid water (1983)
    William L. Jorgensen, Jayaraman Chandrasekhar et al. The Journal of Chemical Physics
  2. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids (1996)
    William L. Jorgensen, David S. Maxwell et al. Journal of the American Chemical Society
  3. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin (1988)
    William L. Jorgensen, Julian Tirado‐Rives Journal of the American Chemical Society
  4. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides (2001)
    George A. Kaminski, Richard A. Friesner et al. The Journal of Physical Chemistry B
  5. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins (2015)
    Edward Harder, Wolfgang Damm et al. Journal of Chemical Theory and Computation
  6. Optimized intermolecular potential functions for liquid hydrocarbons (1984)
    William L. Jorgensen, Jeffry D. Madura et al. Journal of the American Chemical Society
  7. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions (2000)
    Michael W. Mahoney, William L. Jorgensen The Journal of Chemical Physics
  8. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems (2005)
    William L. Jorgensen, Julian Tirado‐Rives Proceedings of the National Academy of Sciences
  9. Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules (2008)
    Julian Tirado‐Rives, William L. Jorgensen Journal of Chemical Theory and Computation
  10. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands (2017)
    Leela S. Dodda, Israel Cabeza de Vaca et al. Nucleic Acids Research
  11. The Many Roles of Computation in Drug Discovery (2004)
    William L. Jorgensen Science
  12. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water (1981)
    William L. Jorgensen Journal of the American Chemical Society
  13. Optimized intermolecular potential functions for liquid alcohols (1986)
    William L. Jorgensen The Journal of Physical Chemistry
  14. Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene (1990)
    William L. Jorgensen, Daniel L. Severance Journal of the American Chemical Society
  15. Prediction of drug solubility from structure (2002)
    William L. Jorgensen, Erin M. Duffy Advanced Drug Delivery Reviews
  16. Temperature and size dependence for Monte Carlo simulations of TIP4P water (1985)
    William L. Jorgensen, Jeffry D. Madura Molecular Physics
  17. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field (2015)
    Michael J. Robertson, Julian Tirado‐Rives et al. Journal of Chemical Theory and Computation
  18. Monte Carlo simulation of differences in free energies of hydration (1985)
    William L. Jorgensen, Ch. Ravimohan The Journal of Chemical Physics
  19. 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations (2017)
    Leela S. Dodda, Jonah Z. Vilseck et al. The Journal of Physical Chemistry B
  20. OPLS all-atom force field for carbohydrates (1997)
    Wolfgang Damm, Antonio Frontera et al. Journal of Computational Chemistry
  21. OPLS All-Atom Model for Amines:  Resolution of the Amine Hydration Problem (1999)
    Robert C. Rizzo, William L. Jorgensen Journal of the American Chemical Society
  22. Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions (1984)
    Jayaraman Chandrasekhar, David C. Spellmeyer et al. Journal of the American Chemical Society
  23. OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform (1991)
    Julianto Pranata, Scott G. Wierschke et al. Journal of the American Chemical Society
  24. Free energy calculations: a breakthrough for modeling organic chemistry in solution (1989)
    William L. Jorgensen Accounts of Chemical Research
  25. Relative partition coefficients for organic solutes from fluid simulations (1990)
    William L. Jorgensen, James M. Briggs et al. The Journal of Physical Chemistry
  26. Revised TIPS for simulations of liquid water and aqueous solutions (1982)
    William L. Jorgensen The Journal of Chemical Physics

Immediate Impact

28 by Nobel laureates 45 from Science/Nature 104 standout
Sub-graph 1 of 22

Citing Papers

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3 intermediate papers

Works of William L. Jorgensen being referenced

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
1996 Standout
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
1988 Standout

Author Peers

Author Last Decade Papers Cites
William L. Jorgensen 26199 18403 46135 20409 465 102.7k
Peter A. Kollman 22580 16781 67883 22118 455 114.2k
Herman J. C. Berendsen 23080 11581 59262 23566 161 110.3k
Michael L. Klein 28061 12214 38643 22585 860 92.6k
Michele Parrinello 37763 10256 32747 39627 668 110.8k
Klaus Schulten 21018 9999 62362 22827 510 115.8k
Wilfred F. van Gunsteren 16231 7532 39801 17823 528 68.8k
Martin Karplus 29241 10402 68659 27810 780 106.4k
Berk Hess 11334 9647 43945 14625 117 80.7k
David A. Case 10509 9155 51383 14604 332 79.2k
David van der Spoel 10236 6802 31219 12061 162 60.0k

All Works

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2026