William L. Jorgensen

Yale University, New Haven, CT 
computational chemistry and molecular design
"William L. Jorgensen"


Mean distance: 6.94


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Leland C. Allen research assistant 1970-1971 Princeton
Elias James Corey grad student 1975 Harvard
 (Computer assisted synthetic analysis. Theoretical studies of polycyles containing small rings)


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Jeffry D. Madura grad student Purdue
Carli Roush grad student
Jiali Gao grad student 1987 Purdue
James M. Briggs grad student 1990 Purdue
David S Maxwell grad student 1990-1995 Yale
Heather A. Carlson grad student 1997 Yale
Michael W. Mahoney grad student 2000 Yale
Daniel J. Price grad student 2000 Yale
Melissa L. Price grad student 2000 Yale
Albert C. Pierce grad student 2001 Yale
Robert C. Rizzo grad student 2001 Yale
Matthew P. Repasky grad student 2002 Yale
Dennis Ostrovsky grad student 2003 Yale
Marina Udier Blagovic grad student 2004 Yale
Jakob P. Ulmschneider grad student 2004 Yale
Theresa M. Lyons grad student 2006 Yale
Ivan Tubert-Brohman grad student 2006 Yale
Siegfried S. Leung grad student 2009 Yale
Sara E. Nichols grad student 2009 Yale
Laura L. DeFeo grad student 2010 Yale
John P. Terhorst grad student 2011 Yale
Alissa A. Hare grad student 2012 Yale
Jakub Kostal grad student 2012 Yale
Cheryl S. Leung grad student 2012 Yale
Ricardo Gallardo-Macias grad student 2014 Yale
Michael J. Robertson grad student 2012-2017 Yale (Cell Biology Tree)
Anastassia N. Alexandrova post-doc Yale
Daniel J Cole post-doc
Jonathan W. Essex post-doc Yale
Patric Schyman post-doc
Ruhong Zhou post-doc Yale
Orlando Acevedo post-doc 2003-2006 Yale
Jayaraman Chandrasekhar research scientist
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Duong VN, Ippolito JA, Chan AH, et al. (2020) Structural Investigation of 2-Naphthyl Phenyl Ether Inhibitors Bound to WT and Y181C Reverse Transcriptase Highlights Key Features of the NNRTI Binding Site. Protein Science : a Publication of the Protein Society
Newton AS, Faver JC, Micevic G, et al. (2020) Structure-Guided Identification of DNMT3B Inhibitors. Acs Medicinal Chemistry Letters. 11: 971-976
Qian Y, Cabeza de Vaca I, Vilseck JZ, et al. (2019) Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor. The Journal of Physical Chemistry. B
Cole DJ, Cabeza de Vaca I, Jorgensen WL. (2019) Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields. Medchemcomm. 10: 1116-1120
Sasaki T, Gannam ZTK, Kudalkar SN, et al. (2019) Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters
Tirado-Rives J, Jorgensen WL. (2019) QM/MM Calculations for the Cl + CHCl S2 Reaction in Water Using CM5 Charges and Density Functional Theory. The Journal of Physical Chemistry. A
Cabeza de Vaca I, Zarzuela R, Tirado-Rives J, et al. (2019) Robust FEP Protocols for Creating Molecules in Solution. Journal of Chemical Theory and Computation
Ruiz V, Czyzyk DJ, Valhondo M, et al. (2019) Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening. Bioorganic & Medicinal Chemistry Letters
Robertson MJ, Qian Y, Robinson MC, et al. (2019) Development and Testing of the OPLS-AA/M Force Field for RNA. Journal of Chemical Theory and Computation
Yan XC, Metrano AJ, Robertson MJ, et al. (2018) Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination. Acs Catalysis. 8: 9968-9979
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