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The 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.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.Pageof 49