| 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 J Am Chem Soc 118 (45), 11225-11236, 1996 | 15648 | 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 | 6024 | 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 | 4348 | 2001 |
| 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 | 1395 | 2005 |
| 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 | 1302 | 2008 |
| 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 | 1102 | 2017 |
| 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 | 884 | 1997 |
| Improved peptide and protein torsional energetics with the OPLS-AA force field MJ Robertson, J Tirado-Rives, WL Jorgensen Journal of chemical theory and computation 11 (7), 3499-3509, 2015 | 761 | 2015 |
| 1.14* CM1A-LBCC: localized bond-charge corrected CM1A charges for condensed-phase simulations LS Dodda, JZ Vilseck, J Tirado-Rives, WL Jorgensen The Journal of Physical Chemistry B 121 (15), 3864-3870, 2017 | 552 | 2017 |
| Molecular modeling of organic and biomolecular systems using BOSS and MCPRO WL Jorgensen, J Tirado–Rives Journal of Computational Chemistry 26 (16), 1689-1700, 2005 | 487 | 2005 |
| Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer in water WL Jorgensen, JK Buckner, S Boudon, J Tirado‐Rives The Journal of chemical physics 89 (6), 3742-3746, 1988 | 371 | 1988 |
| Methyl effects on protein–ligand binding CS Leung, SSF Leung, J Tirado-Rives, WL Jorgensen Journal of medicinal chemistry 55 (9), 4489-4500, 2012 | 366 | 2012 |
| Contribution of conformer focusing to the uncertainty in predicting free energies for protein− ligand binding J Tirado-Rives, WL Jorgensen Journal of medicinal chemistry 49 (20), 5880-5884, 2006 | 294 | 2006 |
| Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization J Michel, J Tirado-Rives, WL Jorgensen Journal of the American Chemical Society 131 (42), 15403-15411, 2009 | 281 | 2009 |
| Molecular dynamics simulations of the unfolding of an. alpha.-helical analog of ribonuclease A S-peptide in water J Tirado-Rives, WL Jorgensen Biochemistry 30 (16), 3864-3871, 1991 | 266 | 1991 |
| Monte Carlo vs molecular dynamics for conformational sampling WL Jorgensen, J Tirado-Rives The Journal of Physical Chemistry 100 (34), 14508-14513, 1996 | 255 | 1996 |
| Free energies of hydration from a generalized Born model and an ALL-atom force field WL Jorgensen, JP Ulmschneider, J Tirado-Rives The Journal of Physical Chemistry B 108 (41), 16264-16270, 2004 | 242 | 2004 |
| Prediction of the water content in protein binding sites J Michel, J Tirado-Rives, WL Jorgensen The journal of physical chemistry B 113 (40), 13337-13346, 2009 | 236 | 2009 |
| Molecular dynamics simulations of the unfolding of barnase in water and 8 M aqueous urea J Tirado-Rives, M Orozco, WL Jorgensen Biochemistry 36 (24), 7313-7329, 1997 | 223 | 1997 |
| Potent noncovalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations CH Zhang, EA Stone, M Deshmukh, JA Ippolito, MM Ghahremanpour, ... ACS central science 7 (3), 467-475, 2021 | 220 | 2021 |
William L. JorgensenSterling Professor of Chemistry, Yale University在 yale.edu 的电子邮件经过验证
