Darrin M. York
Orcid: 0000-0002-9193-7055
According to our database1,
Darrin M. York
authored at least 20 papers
between 1994 and 2023.
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Bibliography
2023
2022
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA).
J. Chem. Inf. Model., 2022
2021
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER.
J. Chem. Inf. Model., 2021
2020
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery.
J. Chem. Inf. Model., 2020
2019
2018
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
J. Chem. Inf. Model., 2018
2016
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.
J. Comput. Aided Mol. Des., 2016
RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations.
Proceedings of the 45th International Conference on Parallel Processing, 2016
2015
Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg<sup>2+</sup> ion models commonly used in biomolecular simulations.
J. Comput. Chem., 2015
Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models.
J. Comput. Chem., 2015
2014
<i>Ab initio</i> path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.
J. Comput. Chem., 2014
2013
Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013
2009
2008
Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities.
J. Comput. Chem., 2008
2007
CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes.
J. Comput. Chem., 2007
2006
J. Comput. Chem., 2006
2003
Fast approximate methods for calculating nucleic acid base pair interaction energies.
J. Comput. Chem., 2003
2000
Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.
J. Comput. Chem., 2000
1994
Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc.
J. Comput. Chem., 1994