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The Journal of Physical Chemistry Letters|March 23, 2025
Metastable Shared Proton Complexes in Aqueous Sulfuric Acid SolutionsSijia Chen, Bohak Yoon, Jiangbo Wu, et al.Journal of the American Chemical Society|November 14, 2018
Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion FluxZhi Wang, Jessica M J Swanson, Gregory A VothProteins|March 30, 2004
The mechanism of proton exclusion in aquaporin channelsBoaz Ilan, Emad Tajkhorshid, Klaus Schulten, et al.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.Journal 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 VothPageof 49