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The last 5 uploaded publications
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives, William L. Jorgensen (2001). Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides. The Journal of Physical Chemistry B, 105(28), pp. 6474-6487, DOI: 10.1021/jp003919d.
Article372 days agoLigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
Leela S. Dodda, Israel Cabeza de Vaca, Julian Tirado‐Rives, William L. Jorgensen (2017). LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Research, 45(W1), pp. W331-W336, DOI: 10.1093/nar/gkx312.
Article358 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.
Article352 days agoComparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules
Kurt W. Sattelmeyer, Julian Tirado‐Rives, William L. Jorgensen (2006). Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules. The Journal of Physical Chemistry A, 110(50), pp. 13551-13559, DOI: 10.1021/jp064544k.
Article352 days agoImproved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization
Xin Yan, Michael J. Robertson, Julian Tirado‐Rives, William L. Jorgensen (2017). Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization. The Journal of Physical Chemistry B, 121(27), pp. 6626-6636, DOI: 10.1021/acs.jpcb.7b04233.
Article352 days ago