Darrin M. York

Ab Initio Path-Integral Calculations of  Kinetic and Equilibrium Isotope Effects on Base-Catalyzed RNA Transphosphorylation Models 

J. Comput. Chem., (2014) 35, 1302-1316
DOI: 10.1002/jcc.23628 Download PDF

Molecular Dynamics Simulation of Nitrobenzene Dioxygenase Using AMBER Force Field

J. Chem. Theory Comput., (2014) 10, 2246-2254
DOI: 10.1021/ct500205z Download PDF

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

J. Chem. Theory Comput., (2014) 10, 1086–1098
DOI: 10.1021/ct401035t Download PDF

Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods

J. Chem. Theory Comput., (2014) 10, 1538–1545
DOI: 10.1021/ct401013s Download PDF

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

J. Chem. Theory Comput., (2014) 10, 1341–1352
DOI: 10.1021/ct401042b Download PDF

Quantum mechanical study of solvent effects in prototype SN2 reactions in solution: Cl- attack on CH3Cl

J. Chem. Phys., (2014) 140, 054109
DOI: 10.1063/1.4863344 Download PDF

Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach

J. Chem. Theory Comput., (2014) 10, 24-34
DOI: 10.1021/ct400691f Download PDF

Ion counting from explicit solvent simulations and 3D-RISM

Biophys. J., (2014) 106, 883-894
DOI: 10.1016/j.bpj.2014.01.021 Download PDF

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields

J. Chem. Theory Comput., (2013) 9, 1417-1427
DOI: 10.1021/ct3010134 Download PDF

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