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The last 5 uploaded publications
1.14*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.
Article357 days agoBiomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
D. J. A. Cole, Jonah Z. Vilseck, Julian Tirado‐Rives, M. C. Payne, William L. Jorgensen (2016). Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation, 12(5), pp. 2312-2323, DOI: 10.1021/acs.jctc.6b00027.
Article357 days agoEvaluation of CM5 Charges for Condensed-Phase Modeling
Jonah Z. Vilseck, Julian Tirado‐Rives, William L. Jorgensen (2014). Evaluation of CM5 Charges for Condensed-Phase Modeling. Journal of Chemical Theory and Computation, 10(7), pp. 2802-2812, DOI: 10.1021/ct500016d.
Article357 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.
Article357 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.
Article357 days ago