Publications
| "Prediction of Drug Solubility from Monte Carlo Simulations" Jorgensen, W. L.; Duffy, E. M., Bioorg. Med. Chem. Lett., 2000, 10, 1155-8 | 2000 | ||
| "Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water" Duffy, E. M.; Jorgensen, W. L., J. Am. Chem. Soc., 2000, 122, 2878-88 | QikProp | 2000 | |
| "A Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Method for Large-scale Modeling of Chemistry in Protein Environments" Murphy, R. B.; Philipp, D. M.; Friesner, R. A., J. Comp. Chem., 2000, 21, 1442-1457 | QSite | 2000 | |
| "Mixed ab initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide" Philipp, D. M.; Friesner, R. A., J. Comp. Chem., 1999, 20, 1468-1494 | QSite | 1999 | |
| "Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids" Jorgensen, W.L.; Maxwell, D.S.; Tirado-Rives, J., J. Am. Chem. Soc., 1996, 118 (45), 11225-11236 | 1996 | ||
| "The OPLS [optimized potentials for liquid simulations] Potential Functions for Proteins, Energy Minimizations for Crystals of Cyclic Peptides and Crambin" Jorgensen, W.L.; Tirado-Rives, J., J. Am. Chem. Soc., 1988, 110(6), 1657-1666 | 1988 |
ö indicates papers (co)authored by Schrödinger scientist(s).