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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.
Article349 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.
Article349 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.
Article349 days agoFrom in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection
Shalley N. Kudalkar, Jagadish Beloor, Elias Quijano, Krasimir A. Spasov, Won‐Gil Lee, José A. Cisneros, W. Mark Saltzman, Priti Kumar, William L. Jorgensen, Karen S. Anderson (2017). From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection. Proceedings of the National Academy of Sciences, 115(4), DOI: 10.1073/pnas.1717932115.
Article349 days agoStructural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV
Shalley N. Kudalkar, Irfan Ullah, Nicole Bertoletti, Hanna K. Mandl, José A. Cisneros, Jagadish Beloor, Albert H. Chan, Elias Quijano, W. Mark Saltzman, William L. Jorgensen, Priti Kumar, Karen S. Anderson (2019). Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV. Antiviral Research, 167, pp. 110-116, DOI: 10.1016/j.antiviral.2019.04.010.
Article349 days ago