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The last 5 uploaded publications
Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents
William L. Jorgensen, Patric Schyman (2012). Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents. Journal of Chemical Theory and Computation, 8(10), pp. 3895-3901, DOI: 10.1021/ct300180w.
Article353 days agoThe many faces of halogen bonding: a review of theoretical models and methods
Lando P. Wolters, Patric Schyman, Mariela J. Pavan, William L. Jorgensen, F. Matthias Bickelhaupt, Sebastian Kozuch (2014). The many faces of halogen bonding: a review of theoretical models and methods. Wiley Interdisciplinary Reviews Computational Molecular Science, 4(6), pp. 523-540, DOI: 10.1002/wcms.1189.
Article353 days agoCharacterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields
Markus K. Dahlgren, Patric Schyman, Julian Tirado‐Rives, William L. Jorgensen (2013). Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. Journal of Chemical Information and Modeling, 53(5), pp. 1191-1199, DOI: 10.1021/ci4001597.
Article353 days agoExploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field
Patric Schyman, William L. Jorgensen (2013). Exploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field. The Journal of Physical Chemistry Letters, 4(3), pp. 468-474, DOI: 10.1021/jz302085c.
Article353 days agoCooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems
Xin Yan, Patric Schyman, William L. Jorgensen (2014). Cooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems. The Journal of Physical Chemistry A, 118(15), pp. 2820-2826, DOI: 10.1021/jp501553j.
Article353 days ago