William L. Jorgensen
Affiliations: | Yale University, New Haven, CT |
Area:
computational chemistry and molecular designWebsite:
http://zarbi.chem.yale.edu/Google:
"William L. Jorgensen"Bio:
http://www.nasonline.org/member-directory/members/2537864.html
http://scholar.google.com/citations?user=JWjHgEAAAAAJ&hl=en
Mean distance: 6.94 | S | N | B | C | P |
Parents
Sign in to add mentorLeland 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) |
Children
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Publications
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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 |