William L. Jorgensen Research Group

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:

William L. Jorgensen Festschrift

  The Journal of Physical Chemistry B
  January 22, 2015 , Volume 119, Issue 3 , Pages 621-1232.

  Festschrift Preface includes:
  393. Tribute to William L. Jorgensen.
  Gao, J.; Orozco, M.; Peishoff, C. E.
  J. Phys. Chem. B 2015 , 119 , 621-623. doi:10.1021/jp511519w .

  394. Autobiography of William L. Jorgensen: Scientific History and Recollections.
  Jorgensen, W. L.
  J. Phys. Chem. B 2015 , 119 , 624-632. doi:10.1021/jp510442j .

  395. Group Members of William L. Jorgensen (1975-2014).
  J. Phys. Chem. B 2015 , 119 , 633-634. doi:10.1021/jp5104406 .

  396. Abbreviated Curriculum Vitae of William L. Jorgensen.
  J. Phys. Chem. B 2015 , 119 , 635-636. doi:10.1021/jp510441r .

Newest Publications

411. Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.
Cole, D. J.; Vilseck, J. Z.; Tirado-Rives, J.; Payne, M. C.; Jorgensen, W. L.
J. Chem. Theory Comput. 2016, Article ASAP, . doi:10.1021/acs.jctc.6b00027.

410. Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.
Yan, X. C.; Tirado-Rives, J.; Jorgensen, W. L.
J. Phys. Chem. B 2016, Article ASAP, . doi:10.1021/acs.jpcb.6b00399.

409. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Harder, E.; Damm, W.; Maple, J.; Wu, C.; Reboul, M.; Xiang, J. Y.; Wang, L.; Lupyan, D.; Dahlgren, M. K.; Knight, J. L.; Kaus, J. W.; Cerutti, D. S.; Krilov, G.; Jorgensen, W. L.; Abel, R.; Friesner, R. A.
J. Chem. Theory Comput. 2015, 12, 281-296. doi:10.1021/acs.jctc.5b00864.

408. Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals.
Robertson, M. J.; Jorgensen, W. L.
J. Chem. Educ. 2015, 92, 2113-2116. doi:10.1021/acs.jchemed.5b00682. STL files (zip, 50 MB).

407. Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.
Gray, W. T.; Frey, K. M.; Laskey, S. B.; Mislak, A. C.; Spasov, K. A.; Lee, W. G.; Bollini, M.; Siliciano, R. F.; Jorgensen, W. L.; Anderson, K. S.
ACS Med. Chem. Lett. 2015, 6, 1075-1079. doi:10.1021/acsmedchemlett.5b00254.

406. Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Lee, W. G.; Frey, K. M.; Gallardo-Macias, R.; Spasov, K. A.; Chan, A. H.; Anderson, K. S.; Jorgensen, W. L.
Bioorg. Med. Chem. Lett. 2015, 25, 4824-4827. doi:10.1016/j.bmcl.2015.06.074.

405. Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.
Vilseck, J. Z.; Kostal, J.; Tirado-Rives, J.; Jorgensen, W. L.
J. Comput. Chem. 2015, 36, 2064-2074. doi:10.1002/jcc.24045.

404. Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling.
Dodda, L. S.; Vilseck, J. Z.; Cutrona, K. J.; Jorgensen, W. L.
J. Chem. Theory Comput. 2015, 11, 4273-4282. doi:10.1021/acs.jctc.5b00414.

403. Endothelial CD74 mediates macrophage migration inhibitory factor protection in hyperoxic lung injury.
Sauler, M.; Zhang, Y.; Min, J. N.; Leng, L.; Shan, P.; Roberts, S.; Jorgensen, W. L.; Bucala, R.; Lee, P. J.
FASEB J. 2015, 29, 1940-1949. doi:10.1096/fj.14-260299.

402. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field.
Robertson, M. J.; Tirado-Rives, J.; Jorgensen, W. L.
J. Chem. Theory Comput. 2015, 11, 3499-3509. doi:10.1021/acs.jctc.5b00356.

401. A nanotherapy strategy significantly enhances anticryptosporidial activity of an inhibitor of bifunctional thymidylate synthase-dihydrofolate reductase from Cryptosporidium.
Mukerjee, A.; Iyidogan, P.; Castellanos-Gonzalez, A.; Cisneros, J. A.; Czyzyk, D.; Ranjan, A. P.; Jorgensen, W. L.; White Jr., A. C.; Vishwanatha , J. K.; Anderson, K. A.
Bioorganic & Medicinal Chemistry Letters 2015, 25, 2065-2067. doi:10.1016/j.bmcl.2015.03.091.

400. Structure-based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility that Target HIV Reverse Transcriptase Variants.
Frey, K. M.; Puleo, D.; Spasov, K. A.; Bollini, M.; Jorgensen, W. L.; Anderson, K. S.
J. Med. Chem. 2015, 58, 2737-2745. doi:10.1021/jm501908a.

399. Design, Synthesis, and Protein Crystallography of Biaryltriazoles as Potent Tautomerase Inhibitors of Macrophage Migration Inhibitory Factor.
Dziedzic, P.; Cisneros, J. A.; Robertson, M. J.; Hare, A. A.; Danford, N. E.; Baxter, R. H. G.; Jorgensen, W. L.
J. Am. Chem. Soc. 2015, 137, 2996-3003. doi:10.1021/ja512112j.

398. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field.
Wang, L.; Wu, Y.; Deng, Y.; Kim, B.; Pierce, L.; Krilov, G.; Lupyan, D.; Robinson, S.; Dahlgren, M.; Greenwood, J.; Romero, D. L.; Masse, C.; Knight, J. L.; Steinbrecher, T.; Beuming, T.; Damm, W.; Harder, E.; Sherman, W.; Brewer, M.; Wester, R.; Murcko, M.; Frye, L.; Farid, R.; Lin, T.; Mobley, D. L.; Jorgensen, W. L.; Berne, B. J.; Friesner, R. A.; Abel, R.
J. Am. Chem. Soc. 2015, 137, 2695-2703. doi:10.1021/ja512751q.

397. Determination of partial molar volumes from free energy perturbation theory.
Vilseck, J. Z.; Tirado-Rives, J.; Jorgensen, W. L.
Phys. Chem. Chem. Phys. 2015, 17, 8407-8415. doi:10.1039/C4CP05304D.

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

Congratulations to Professor Jorgensen on being awarded the
2015 Tetrahedron Prize for Creativity in Bioorganic and Medicinal Chemistry!!!

2015

Congratulations to Professor Jorgensen on recieving the
Joel Henry Hildebrand Award in Theoretical and Experimental Chemistry of Liquids!!!

This award was 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.

2012

Group Photo 2013

Group Photo 2009