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The last 5 uploaded publications
Improved 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.
Article350 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.
Article350 days agoMolecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination
Xin Yan, Anthony J. Metrano, Michael J. Robertson, Nadia C. Abascal, Julian Tirado‐Rives, Scott J. Miller, William L. Jorgensen (2018). Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination. ACS Catalysis, 8(11), pp. 9968-9979, DOI: 10.1021/acscatal.8b03563.
Article350 days agoHydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water
Xin Yan, Julian Tirado‐Rives, William L. Jorgensen (2016). Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water. The Journal of Physical Chemistry B, 120(33), pp. 8102-8114, DOI: 10.1021/acs.jpcb.6b00399.
Article350 days ago