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The last 5 uploaded publications
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chunhui Zhang, Elizabeth A. Stone, M.G. Deshmukh, Joseph A. Ippolito, Mohammad Mehdi Ghahremanpour, Julian Tirado‐Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren J. Isaacs, Brett D. Lindenbach, Scott J. Miller, Karen S. Anderson, William L. Jorgensen (2021). Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. ACS Central Science, 7(3), pp. 467-475, DOI: 10.1021/acscentsci.1c00039.
Article346 days agoCovalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography
Albert H. Chan, Won‐Gil Lee, Krasimir A. Spasov, José A. Cisneros, Shalley N. Kudalkar, Zaritza O. Petrova, Amanda B. Buckingham, Karen S. Anderson, William L. Jorgensen (2017). Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proceedings of the National Academy of Sciences, 114(36), pp. 9725-9730, DOI: 10.1073/pnas.1711463114.
Article346 days agoPotent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chunhui Zhang, Elizabeth A. Stone, M.G. Deshmukh, Joseph A. Ippolito, Mohammad Mehdi Ghahremanpour, Julian Tirado‐Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren J. Isaacs, Brett D. Lindenbach, Scott J. Miller, Karen S. Anderson, William L. Jorgensen (2021). Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. ACS Central Science, 7(3), pp. 467-475, DOI: 10.1021/acscentsci.1c00039.
Article346 days agoComputationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents
Mariela Bollini, Robert A. Domaoal, Vinay V. Thakur, Ricardo Gallardo‐Macias, Krasimir A. Spasov, Karen S. Anderson, William L. Jorgensen (2011). Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents. Journal of Medicinal Chemistry, 54(24), pp. 8582-8591, DOI: 10.1021/jm201134m.
Article346 days agoPicomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group
Won-Gil Lee, Ricardo Gallardo‐Macias, Kathleen M. Frey, Krasimir A. Spasov, Mariela Bollini, Karen S. Anderson, William L. Jorgensen (2013). Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. Journal of the American Chemical Society, 135(44), pp. 16705-16713, DOI: 10.1021/ja408917n.
Article346 days ago