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The Journal of Physical Chemistry. B|February 22, 2008
Molecular dynamics simulation of the energetic room-temperature ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN)Wei Jiang, Tianying Yan, Yanting Wang, et al.The Journal of Physical Chemistry. B|July 21, 2006
Probing the molecular-scale lipid bilayer response to shear flow using nonequilibrium molecular dynamicsPhilip D Blood, Gary S Ayton, Gregory A VothJournal of Chemical Theory and Computation|August 14, 2020
Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of WaterPaul B Calio, Glen M Hocky, Gregory A VothThe Journal of Chemical Physics|December 10, 2008
A Bayesian statistics approach to multiscale coarse grainingPu Liu, Qiang Shi, Hal Daumé, et al.The Journal of Physical Chemistry. B|September 15, 2022
Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their ValuesJoshua Zuchniarz, Yu Liu, Chenghan Li, et al.Journal of the American Chemical Society|September 16, 2020
Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel DynamicsLaura C Watkins, William F DeGrado, Gregory A VothThe Journal of Chemical Physics|January 10, 2015
An analysis of hydrated proton diffusion in ab initio molecular dynamicsYing-Lung Steve Tse, Chris Knight, Gregory A VothJournal of Chemical Theory and Computation|August 9, 2014
Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelRuibin Liang, Jessica M J Swanson, Gregory A VothBiophysical Journal|March 31, 2016
Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 AntiporterSangyun Lee, Jessica M J Swanson, Gregory A VothJournal of Chemical Theory and Computation|November 21, 2015
Path Integral Coarse-Graining Replica Exchange Method for Enhanced SamplingYuxing Peng, Zhen Cao, Ruhong Zhou, et al.Pageof 50