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William L. Jorgensen
William L. Jorgensen
Sterling Professor of Chemistry, Yale University
Verified email at yale.edu - Homepage
Title
Cited by
Cited by
Year
Comparison of simple potential functions for simulating liquid water
WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein
The Journal of chemical physics 79 (2), 926-935, 1983
413651983
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
WL Jorgensen, DS Maxwell, J Tirado-Rives
Journal of the American Chemical Society 118 (45), 11225-11236, 1996
154111996
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
WL Jorgensen, J Tirado-Rives
Journal of the American Chemical Society 110 (6), 1657-1666, 1988
59711988
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski, RA Friesner, J Tirado-Rives, WL Jorgensen
The Journal of Physical Chemistry B 105 (28), 6474-6487, 2001
43542001
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
E Harder, W Damm, J Maple, C Wu, M Reboul, JY Xiang, L Wang, ...
Journal of chemical theory and computation 12 (1), 281-296, 2016
28142016
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
MW Mahoney, WL Jorgensen
The Journal of chemical physics 112 (20), 8910-8922, 2000
27862000
Optimized intermolecular potential functions for liquid hydrocarbons
WL Jorgensen, JD Madura, CJ Swenson
Journal of the American Chemical Society 106 (22), 6638-6646, 1984
26561984
The many roles of computation in drug discovery
WL Jorgensen
Science 303 (5665), 1813-1818, 2004
19502004
Optimized intermolecular potential functions for liquid alcohols
WL Jorgensen
The Journal of Physical Chemistry 90 (7), 1276-1284, 1986
14551986
Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene
WL Jorgensen, DL Severance
Journal of the American Chemical Society 112 (12), 4768-4774, 1990
14391990
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
WL Jorgensen, J Tirado-Rives
Proceedings of the National Academy of Sciences 102 (19), 6665-6670, 2005
13742005
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
WL Jorgensen
Journal of the American Chemical Society 103 (2), 335-340, 1981
13161981
Performance of B3LYP density functional methods for a large set of organic molecules
J Tirado-Rives, WL Jorgensen
Journal of chemical theory and computation 4 (2), 297-306, 2008
12702008
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
L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ...
Journal of the American Chemical Society 137 (7), 2695-2703, 2015
11232015
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
LS Dodda, I Cabeza de Vaca, J Tirado-Rives, WL Jorgensen
Nucleic acids research 45 (W1), W331-W336, 2017
10732017
Temperature and size dependence for Monte Carlo simulations of TIP4P water
WL Jorgensen, JD Madura
Molecular Physics 56 (6), 1381-1392, 1985
10661985
The organic chemist's book of orbitals
W Jorgensen
Elsevier, 2012
9842012
Monte Carlo simulation of differences in free energies of hydration
WL Jorgensen, C Ravimohan
The Journal of chemical physics 83 (6), 3050-3054, 1985
9171985
Prediction of drug solubility from structure
WL Jorgensen, EM Duffy
Advanced drug delivery reviews 54 (3), 355-366, 2002
9132002
OPLS all‐atom force field for carbohydrates
W Damm, A Frontera, J Tirado–Rives, WL Jorgensen
Journal of computational chemistry 18 (16), 1955-1970, 1997
8871997
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