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:
| 1976-82 | QM studies of organic ions & ion-molecule complexes |
|---|---|
| 1978- | MC for liquids, OPLS force field development |
| 1980- | Solvent effects on conformational equilibria |
| 1980-95 | Development 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. |
| 1988-96 | Molecular 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
326.
Exploiting Structural Analysis, In Silico Screening, and Serendipity to Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria.
Dasgupta, T.; Chitnumsub, P.; Kamchonwongpaisan, S.; Maneeruttanarungroj, C.; Nichols, S. E.; Lyons, T. M.; Tirado-Rives, J.; Jorgensen, W. L.; Yuthavong, Y.; Anderson, K. S.
ACS Chem. Biol.
2009,
4,
29-40.
doi:10.1021/cb8002804.
325.
Novel Non-Active Site Inhibitor of Cryptosporidium Hominis TS-DHFR Identified by a Virtual Screen.
Martucci, W. E.; Udier-Blagovic, M.; Atreya, C.; Babatunde, O.; Vargo, M. A.; Jorgensen, W. L.; Anderson, K. S.
Bioorg. Med. Chem. Lett.
2009,
19,
418-423.
doi:10.1016/j.bmcl.2008.11.054.
324.
Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4 for Kemp Elimination.
Alexandrova, A. N; Jorgensen, W. L.
J. Phys. Chem. B
2009,
113,
497-504.
doi:10.1021/jp8076084.
323.
Discovery of Human Macrophage Migration Inhibitory Factor (MIF)-CD74 Antagonists via Virtual Screening.
Cournia, Z.; Leng, L.; Gandavadi, S.; Du, X.; Bucala, R.; Jorgensen, W. L.
J. Med. Chem.
2009,
52,
416-424.
doi:10.1021/jm801100v.
322.
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination.
Alexandrova, A. N.; Rothlisberger, D.; Baker, D.; Jorgensen, W. L.
J. Am. Chem. Soc.
2008,
130,
15907-15915.
doi:10.1021/ja804040s.
321.
Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations.
Zeevaart, J. G.; Wang, L.; Thakur, V. V.; Leung, C. S.; Tirado-Rives, J.; Bailey, C. M.; Domaoal, R. A.; Anderson, K. S.; Jorgensen, W. L.
J. Am. Chem. Soc.
2008,
130,
9492-9499.
doi:10.1021/ja8019214.
For more details about the specifics of the research, please see the publications page and the research page.
Dept of Chemistry, Yale University
New Haven, CT 06520-8107, USA
Phone: (203)432-6288
Fax: (203)432-6144
william.jorgensen@yale.edu
Webmaster: Laura Thomas
Design: Theresa M. Lyons