| 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 | 27582 | 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 | 9804 | 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 | 4150 | 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 | 3115 | 2001 |
| 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 | 2193 | 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 | 2120 | 1984 |
| The many roles of computation in drug discovery WL Jorgensen Science 303 (5665), 1813-1818, 2004 | 1389 | 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 | 1307 | 1990 |
| Optimized intermolecular potential functions for liquid alcohols WL Jorgensen The Journal of Physical Chemistry 90 (7), 1276-1284, 1986 | 1239 | 1986 |
| Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water WL Jorgensen J. Am. Chem. Soc.;(United States) 103 (2), 1981 | 1080 | 1981 |
| The organic chemist's book of orbitals W Jorgensen Elsevier, 2012 | 881 | 2012 |
| Temperature and size dependence for Monte Carlo simulations of TIP4P water WL Jorgensen, JD Madura Molecular Physics 56 (6), 1381-1392, 1985 | 843 | 1985 |
| Monte Carlo simulation of differences in free energies of hydration WL Jorgensen, C Ravimohan The Journal of chemical physics 83 (6), 3050-3054, 1985 | 774 | 1985 |
| 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, 2015 | 770 | 2015 |
| Free energy calculations: a breakthrough for modeling organic chemistry in solution WL Jorgensen Accounts of Chemical Research 22 (5), 184-189, 1989 | 760 | 1989 |
| OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform J Pranata, SG Wierschke, WL Jorgensen Journal of the American Chemical Society 113 (8), 2810-2819, 1991 | 710 | 1991 |
| Energy component analysis for dilute aqueous solutions of lithium (1+), sodium (1+), fluoride (1-), and chloride (1-) ions J Chandrasekhar, DC Spellmeyer, WL Jorgensen Journal of the American Chemical Society 106 (4), 903-910, 1984 | 680 | 1984 |
| 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 | 671 | 2005 |
| 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 | 653 | 1997 |
| Importance of secondary interactions in triply hydrogen bonded complexes: guanine-cytosine vs uracil-2, 6-diaminopyridine WL Jorgensen, J Pranata Journal of the American Chemical Society 112 (5), 2008-2010, 1990 | 611 | 1990 |
Julian Tirado-RivesSenior Research Scientist, Yale University Department of ChemistryVerified email at yale.edu
