Welcome to the Jorgensen Lab

For the past thirty years, the Jorgensen Research Group has been at the forefront of computational chemistry and molecular design. Below is an outline of our progress:

1976-82QM studies of organic ions & ion-molecule complexes
1978- MC for liquids, OPLS force field development
1980- Solvent effects on conformational equilibria
1980-95Development of CAMEO for prediction of products of organic reactions
1983 TIP3P & TIP4P water models
1984 Free-energy profiles for SN2 reactions in solution
1985 1st FEP calculation: CH3CH3 --> CH3OH in water
1985- FEP for reactions in solution (QM + MM), ΔGhyd, ion-pairing, pKas, log P, hydrophobic effects, etc.
1988-96Molecular recognition/organic host-guest complexes
1989 Secondary electrostatic effects for G-C, A-T, etc.
1987- MD and MC for proteins, denaturation, folding, enzymatic rxns
1996- FEP/MC for protein-ligand binding
1997- Full QM/MM for organic & enzymatic reactions
2000- Structure-based drug design, ADME predictions
2001- Semiempirical molecular orbital method development
2003- FEP-guided design and synthesis of enzyme inhibitors

Newest publications

337. Chemical Control over Immune Recognition: A Class of Antibody-Recruiting Small Molecules that Target Prostate Cancer.
Murelli, R. P.; Zhang, A. X.; Michel, J.; Jorgensen, W. L.; Spiegel, D. A.
J. Am. Chem. Soc. 2009, ASAP. doi:10.1021/ja906844e.

336. Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization.
Michel, J.; Tirado-Rives, J.; Jorgensen, W. L.
J. Am. Chem. Soc. 2009, 131, 15403-15411. doi:10.1021/ja906058w.

335. Steric and Solvation Effects in Ionic SN2 Reactions.
Chen, X.; Regan, C. K.; Craig, S. L.; Krenske, E. H.; Houk, K. N.; Jorgensen, W. L.; Brauman, J. I.
J. Am. Chem. Soc. 2009, 131, 16162-16170. doi:10.1021/ja9053459.

334. Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions.
Acevedo, O.; Jorgensen, W. L.
Acc. Chem. Res. 2009, ASAP. doi:10.1021/ar900171c.

333. Prediction of the Water Content in Protein Binding Sites.
Michel, J.; Tirado-Rives, J.; Jorgensen, W. L.
J. Phys. Chem. B 2009, 113, 13337-13346. doi:10.1021/jp9047456.

332. Vancomycin Analogs: Seeking Improved Binding of -Ala-Ala and -Ala-Lac Peptides by Side-Chain and Backbone Modifications.
Leung, S. S. F.; Tirado-Rives, J.; Jorgensen, W. L.
Bioorg. Med. Chem. 2009, 17, 5874-5886. doi:10.1016/j.bmc.2009.07.006.

331. Progress and Issues for Computationally-Guided Lead Discovery and Optimization.
W. L. Jorgensen
In Drug Design: Structure and Ligand-Based Approaches K. Merz; C. Reynolds; D. Ringe (Eds.), Cambridge University Press: Cambridge, UK 2009, pp. .

For more details about the specifics of the research, please see the publications page and the research page.

Group picture

Group picture