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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.
Article341 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.
Article341 days agoStructure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease
M.G. Deshmukh, Joseph A. Ippolito, Chunhui Zhang, Elizabeth A. Stone, R. Reilly, Scott J. Miller, William L. Jorgensen, Karen S. Anderson (2021). Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29(8), pp. 823-833.e5, DOI: 10.1016/j.str.2021.06.002.
Article341 days agoOptimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency
Chunhui Zhang, Krasimir A. Spasov, R. Reilly, Klarissa Hollander, Elizabeth A. Stone, Joseph A. Ippolito, Maria-Elena Liosi, M.G. Deshmukh, Julian Tirado‐Rives, Shuo Zhang, Zhuobin Liang, Scott J. Miller, Farren J. Isaacs, Brett D. Lindenbach, Karen S. Anderson, William L. Jorgensen (2021). Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. ACS Medicinal Chemistry Letters, 12(8), pp. 1325-1332, DOI: 10.1021/acsmedchemlett.1c00326.
Article341 days agoMolecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination
Xin Yan, Anthony J. Metrano, Michael J. Robertson, Nadia C. Abascal, Julian Tirado‐Rives, Scott J. Miller, William L. Jorgensen (2018). Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination. ACS Catalysis, 8(11), pp. 9968-9979, DOI: 10.1021/acscatal.8b03563.
Article341 days ago