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
323.
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.
322.
Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria.
Jorgensen, W. L.; Thomas, L. L.
J. Chem. Theory Comput.
2008,
4,
869-876.
doi:10.1021/ct800011m.
321.
Solvent Effects on Organic Reactions from QM/MM Simulations.
Acevedo, O.; Jorgensen, W. L.
Annual Reports in Computational Chemistry
2008,
2,
263-278.
320.
Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene.
Wiberg, K. B.; Wang, Y.; Wilson, S. M.; Vaccaro, P. H.; Jorgensen, W. L.; Crawford, T. D.; Abrams, M. L.; Cheeseman, J. R.; Luderer, M.
J. Phys. Chem. A
2008,
112,
2415-2422.
doi:10.1021/jp076572o.
319.
Performance of B3LYP Density Functional Methods for a Large Set of Or
ganic Molecules.
Tirado-Rives, J.; Jorgensen, W. L.
J. Chem. Theory Comput.
2008,
4,
297-306.
doi:10.1021/ct700248k.
318.
Energetic Effects for Observed and Unobserved HIV-1 Reverse Transcriptase Mutations of Residues L100, V106, and Y181 in the Presence of Nevirapine and Efavirenz.
Kroeger Smith, M. B.; Rader, L. H.; Franklin, A. M.; Taylor, E. V.; Smith, K. D.; Smith, R. H.; Tirado-Rives, J.; Jorgensen, W. L.
Bioorg. Med. Chem. Lett.
2008,
18,
969-972.
doi:10.1016/j.bmcl.2007.12.033.
317.
Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion.
Jorgensen, W. L.; Jensen, K. P.; Alexandrova, A. N.
J. Chem. Theory Comput.
2007,
3,
1987-1992.
doi:10.1021/ct7001754.
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