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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.
Article354 days ago1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations
Leela S. Dodda, Jonah Z. Vilseck, Julian Tirado‐Rives, William L. Jorgensen (2017). 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations. The Journal of Physical Chemistry B, 121(15), pp. 3864-3870, DOI: 10.1021/acs.jpcb.7b00272.
Article354 days agoEvaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling
Leela S. Dodda, Jonah Z. Vilseck, Kara J. Cutrona, William L. Jorgensen (2015). Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling. Journal of Chemical Theory and Computation, 11(9), pp. 4273-4282, DOI: 10.1021/acs.jctc.5b00414.
Article354 days agoUnbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase
Leela S. Dodda, Julian Tirado‐Rives, William L. Jorgensen (2018). Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase. The Journal of Physical Chemistry B, 123(8), pp. 1741-1748, DOI: 10.1021/acs.jpcb.8b10341.
Article354 days ago