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The last 5 uploaded publications
LigParGen 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.
Article360 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.
Article353 days agoIdentification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
Mohammad Mehdi Ghahremanpour, Julian Tirado‐Rives, M.G. Deshmukh, Joseph A. Ippolito, Chunhui Zhang, Israel Cabeza de Vaca, Maria-Elena Liosi, Karen S. Anderson, William L. Jorgensen (2020). Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. ACS Medicinal Chemistry Letters, 11(12), pp. 2526-2533, DOI: 10.1021/acsmedchemlett.0c00521.
Article353 days agoEnhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding
Israel Cabeza de Vaca, Yue Qian, Jonah Z. Vilseck, Julian Tirado‐Rives, William L. Jorgensen (2018). Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. Journal of Chemical Theory and Computation, 14(6), pp. 3279-3288, DOI: 10.1021/acs.jctc.8b00031.
Article353 days agoComputation of protein–ligand binding free energies using quantum mechanical bespoke force fields
D. J. A. Cole, Israel Cabeza de Vaca, William L. Jorgensen (2019). Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields. MedChemComm, 10(7), pp. 1116-1120, DOI: 10.1039/c9md00017h.
Article353 days ago