Welcome to the Jorgensen Lab

For many 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
2009- Discovery of MIF antagonists and agonists
2011- Report of the most potent, non-toxic anti-HIV agents ever discovered

Newest Publications

370. Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields.
Dahlgren, M. K.; Schyman, P.; Tirado-Rives, J.; Jorgensen, W. L.
J. Chem. Inf. Model. 2013, Article ASAP. doi:10.1021/ci4001597.

369. Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding.
Hall, M. L.; Jorgensen, W. L.; Whitehead, L.
J. Chem. Inf. Model. 2013, 53, 907-922. doi:10.1021/ci3006098.

368. Exploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field.
Schyman, P.; Jorgensen, W. L.
J. Phys. Chem. Lett. 2013, 4, 468-474. doi:10.1021/jz302085c.

367. Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.
Bollini, M.; Gallardo-Macias, R.; Spasov, K. A.; Tirado-Rives, J.; Anderson, K. S.; Jorgensen, W. L.
Bioorganic and Medicinal Chemistry Letters 2013, 23, 1110-1113. doi:10.1016/j.bmcl.2012.11.115.

366. Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
Frey, K. M.; Bollini, M.; Mislak, A. C.; Cisneros, J. A.; Gallardo-Macias, R.; Jorgensen, W. L.; Anderson, K. S.
J. Am. Chem. Soc. 2012, 134, 19501-19503. doi:10.1021/ja3092642.

365. Challenges for Academic Drug Discovery.
Jorgensen, W. L.
Angew. Chem. Int. Ed. 2012, 51, 2-7. doi:10.1002/anie.201204625.

364. Virtual Screening & Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor.
Dahlgren, M.; Baeza Garcia, A.; Hare, A. A.; Tirado-Rives, J.; Leng, L.; Bucala, R.; Jorgensen, W. L.
J. Med. Chem. 2012, 55, 10148-10159. doi:10.1021/jm301269s.

363. Small-Molecule Inhibitors of the Interaction between the E3 Ligase VHL and HIF1α.
Buckley, D. L.; Gustafson, J. L.; Van Molle, I.; Roth, A. G.; Seop Tae, H.; Gareiss, P. C.; Jorgensen, W. L.; Ciulli, A.; Crews, C. M.
Angew. Chem. Int. Ed. 2012, 51, 11463-11467. doi:10.1002/anie.201206231.

362. Role of Macrophage Migration Inhibitory Factor in the Regulatory T Cell Response of Tumor-Bearing Mice.
Choi, S.; Kim, H. R.; Leng, L.; Kang, I.; Jorgensen, W. L.; Cho, C. S.; Bucala, R.; Kim, W. U.
J. Immunol. 2012, 189, 3905-3913. doi:10.4049/jimmunol.1102152.

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

Group picture

Award picture

At the 243rd National American Chemical Society meeting, in San Diego, CA, March 2012, Professor Jorgensen recieved the Joel Henry Hildebrand Award in Theoretical and Experimental Chemistry of Liquids. This award is sponsored by the Exxon Mobil Research and Engineering Company and was presented by Dr. Thomas F. Degnan, Jr. Manager, Breakthrough and Leads Generation, Exxon Mobil Research and Engineering Company. Congratulations Dr. Jorgensen!