| 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 | 41952 | 1983 |
| 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 | 15859 | 1996 |
| 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 | 6090 | 1988 |
| 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 | 4389 | 2001 |
| 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 | 2927 | 2016 |
| 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 | 2783 | 2000 |
| Optimized intermolecular potential functions for liquid hydrocarbons WL Jorgensen, JD Madura, CJ Swenson Journal of the American Chemical Society 106 (22), 6638-6646, 1984 | 2690 | 1984 |
| The many roles of computation in drug discovery WL Jorgensen Science 303 (5665), 1813-1818, 2004 | 1973 | 2004 |
| 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 | 1451 | 1990 |
| Optimized intermolecular potential functions for liquid alcohols WL Jorgensen The Journal of Physical Chemistry 90 (7), 1276-1284, 1986 | 1447 | 1986 |
| 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 | 1432 | 2005 |
| 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 | 1362 | 1981 |
| 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 | 1349 | 2008 |
| 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 | 1170 | 2015 |
| 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 | 1161 | 2017 |
| Temperature and size dependence for Monte Carlo simulations of TIP4P water WL Jorgensen, JD Madura Molecular Physics 56 (6), 1381-1392, 1985 | 1068 | 1985 |
| The organic chemist's book of orbitals W Jorgensen Elsevier, 2012 | 991 | 2012 |
| Prediction of drug solubility from structure WL Jorgensen, EM Duffy Advanced drug delivery reviews 54 (3), 355-366, 2002 | 939 | 2002 |
| Monte Carlo simulation of differences in free energies of hydration WL Jorgensen, C Ravimohan The Journal of chemical physics 83 (6), 3050-3054, 1985 | 925 | 1985 |
| 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 | 890 | 1997 |
Julian Tirado-RivesSenior Research Scientist, Yale University Department of ChemistryGeverifieerd e-mailadres voor yale.edu
