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

357. Investigation of Solvent Effects on the Rate and Stereoselectivity of the Henry Reactio n.
Kostal, J.; Voutchkova, A. M.; Jorgensen, W. L.
Org. Lett. 2012, 14, 260-263. doi:10.1021/ol2030394.

356. Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Pote nt Anti-HIV Agents.
Bollini, M.; Domaoal, R. A.; Thakur, V. V.; Gallardo-Macias, R.; Spasov, K. A.; Ander son, K. S.; Jorgensen, W. L.
J. Med. Chem. 2011, 54, 8582-8591. doi:10.1021/jm201134m.

355. Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.
Ravindranathan, K.; Tirado-Rives, J.; Jorgensen, W. L.; Guimaraes, C. R. W.
J. Chem. Theory Comput. 2011, 7, 3859-3865. doi:10.1021/ct200565u.

354. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids.
Alexandrova, A. N.; Jorgensen, W. L.
J. Phys. Chem. B 2011, 115, 13624-13932. doi:10.1021/jp2081808.

353. Efficient Discovery of Potent Anti-HIV Agents Targeting the Tyr181Cys Variant of HIV Reverse Transcri ptase.
Jorgensen, W. L.; Bollini, M.; Thakur, V. V.; Domaoal, R. A.; Spasov, K. A.; Anderson, K. S.
J. Am. Chem. Soc. 2011, 133, 15686-15696. doi:10.1021/ja2058583.

352. Benzisothiazolones as modulators of macrophage migration inhibitory factor.
Jorgensen, W. L.; Trofimov, A.; Du, X.; Hare, A. A.; Leng, L.; Bucala, R.
Bioorg. Med. Chem. Lett. 2011, 21, 4545-4549. doi:10.1016/j.bmcl.2011.05.127.

351. Aryl extensions of thienopyrimidinones as fibroblast growth factor receptor 1 kinase inhibitors.
Ekkati, A. R.; Mandiyan, V.; Ravindranathan, K. P.; Bae, J. H.; Schlessinger, J.; Jorgensen, W. L.
Tetrahedron Lett. 2011, 52, 2228-2231. doi:10.1016/j.tetlet.2010.12.081.

350. Limiting Cardiac Ischemic Injury by Augmenting the MIF-AMPK Signaling Cascade with a Novel Class of MIF Receptor Agonists.
Wang, J.; Yan, X.; Yeung, E.; Gandavadi, S.; Hare, A.; Du, X.; Leng, L.; Jorgensen, W. L.; Bucala, R.
Circulation 2010, 122, A15835.

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

Group picture

Group picture