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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.The Journal of Physical Chemistry. B|May 20, 2020
What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air-Water Interface?Zhefu Li, Chenghan Li, Zhi Wang, et al.The Journal of Physical Chemistry. B|December 16, 2025
Capturing the Polarization Effect in Amino Acid Ionic LiquidsSijia Chen, Chunyu Yang, Jiangbo Wu, et al.Biorxiv : the Preprint Server for Biology|June 4, 2026
Structure and Dynamics of the HIV-1 Envelope Protein on the Virion EnvelopeAyan Majumder, Mandira Dutta, Levi Cherek, et al.The Journal of Chemical Physics|December 3, 2008
Reconstructing atomistic detail for coarse-grained models with resolution exchangePu Liu, Qiang Shi, Edward Lyman, et al.Current Opinion in Structural Biology|March 27, 2007
Multiscale modeling of biomolecular systems: in serial and in parallelGary S Ayton, Will G Noid, Gregory A VothPageof 60