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The last 5 uploaded publications
Discovery of a Potent, Selective, and Efficacious Class of Reversible α-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics
Dale L. Boger, Hiroshi Miyauchi, Wu Du, Christophe Hardouin, Robert Fecik, Heng Cheng, Inkyu Hwang, Michael P. Hedrick, Donmienne Leung, Orlando Acevedo, Cristiano R. W. Guimarães, William L. Jorgensen, Benjamin F. Cravatt (2004). Discovery of a Potent, Selective, and Efficacious Class of Reversible α-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics. Journal of Medicinal Chemistry, 48(6), pp. 1849-1856, DOI: 10.1021/jm049614v.
Article361 days agoElucidation of Fatty Acid Amide Hydrolase Inhibition by Potent α-Ketoheterocycle Derivatives from Monte Carlo Simulations
Cristiano R. W. Guimarães, Dale L. Boger, William L. Jorgensen (2005). Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent α-Ketoheterocycle Derivatives from Monte Carlo Simulations. Journal of the American Chemical Society, 127(49), pp. 17377-17384, DOI: 10.1021/ja055438j.
Article361 days agoMacrophomate Synthase: QM/MM Simulations Address the Diels−Alder versus Michael−Aldol Reaction Mechanism
Cristiano R. W. Guimarães, Marina Udier–Blagović, William L. Jorgensen (2005). Macrophomate Synthase: QM/MM Simulations Address the Diels−Alder versus Michael−Aldol Reaction Mechanism. Journal of the American Chemical Society, 127(10), pp. 3577-3588, DOI: 10.1021/ja043905b.
Article361 days agoExtension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
Ivan Tubert‐Brohman, Cristiano R. W. Guimarães, Matthew P. Repasky, William L. Jorgensen (2003). Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. Journal of Computational Chemistry, 25(1), pp. 138-150, DOI: 10.1002/jcc.10356.
Article361 days agoSearch for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring
Gabriela Barreiro, Cristiano R. W. Guimarães, Ivan Tubert‐Brohman, Theresa M. Lyons, Julian Tirado‐Rives, William L. Jorgensen (2007). Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. Journal of Chemical Information and Modeling, 47(6), pp. 2416-2428, DOI: 10.1021/ci700271z.
Article361 days ago