Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel

Activation and Proton Transport Mechanism in Influenza A M2 Channel

(2013) Chenyu Wei et al.   BIOPHYSICAL JOURNAL

pH-Dependent Conformation, Dynamics, and Aromatic Interaction of the Gating Tryptophan Residue of the Influenza M2 Proton Channel from Solid-State NMR

(2013) Jonathan K. Williams et al.   BIOPHYSICAL JOURNAL

Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics

(2013) Arindam Bankura et al.   CHEMICAL PHYSICS

Structural Comparison of the Wild-Type and Drug-Resistant Mutants of the Influenza A M2 Proton Channel by Molecular Dynamics Simulations

(2013) Ruo-Xu Gu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations

(2013) Hao Dong et al.   Journal of Physical Chemistry Letters

Drug-Induced Conformational and Dynamical Changes of the S31N Mutant of the Influenza M2 Proton Channel Investigated by Solid-State NMR

(2013) Jonathan K. Williams et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus

(2013) Jun Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Communication: Quantitative estimate of the water surface pH using heterodyne-detected electronic sum frequency generation

(2012) Shoichi Yamaguchi et al.   JOURNAL OF CHEMICAL PHYSICS

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

(2012) Takefumi Yamashita et al.   Journal of Chemical Theory and Computation

Hydrogen-Bonding Partner of the Proton-Conducting Histidine in the Influenza M2 Proton Channel Revealed From 1H Chemical Shifts

(2012) Mei Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Theory for the Proton Transport of the Influenza Virus M2 Protein: Extensive Test against Conductance Data

(2011) Huan-Xiang Zhou   BIOPHYSICAL JOURNAL

Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1

(2011) Hui Li et al.   JOURNAL OF MOLECULAR BIOLOGY

Free Energy Calculations on the Two Drug Binding Sites in the M2 Proton Channel

(2011) Ruo-Xu Gu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NMR Detection of pH-Dependent Histidine–Water Proton Exchange Reveals the Conduction Mechanism of a Transmembrane Proton Channel

(2011) Fanghao Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II

(2011) C. Mark Maupin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M2

(2011) Jun Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the Mechanism of Proton Transport in Cytochrome c Oxidase

(2011) Takefumi Yamashita et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tidal surge in the M2 proton channel, sensed by 2D IR spectroscopy

(2011) A. Ghosh et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Solution NMR structure of the V27A drug resistant mutant of influenza A M2 channel

(2010) Rafal M. Pielak et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

(2010) Chris Knight et al.   Journal of Chemical Theory and Computation

Multiple Proton Confinement in the M2 Channel from the Influenza A Virus

(2010) Vincenzo Carnevale et al.   Journal of Physical Chemistry C

Diffusion-Influenced Transport of Ions across a Transmembrane Channel with an Internal Binding Site

(2010) Huan-Xiang Zhou   Journal of Physical Chemistry Letters

Proton Transport through the Influenza A M2 Channel: Three-Dimensional Reference Interaction Site Model Study

(2010) Saree Phongphanphanee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers

(2010) Sarah D. Cady et al.   NATURE

Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus

(2010) R. Acharya et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton and cation transport activity of the M2 proton channel from influenza A virus

(2010) T. Leiding et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Insight into the Mechanism of the Influenza A Proton Channel from a Structure in a Lipid Bilayer

(2010) M. Sharma et al.   SCIENCE

Mechanisms of Proton Conduction and Gating in Influenza M2 Proton Channels from Solid-State NMR

(2010) F. Hu et al.   SCIENCE

Functional Studies and Modeling of Pore-Lining Residue Mutants of the Influenza A Virus M2 Ion Channel

(2009) Victoria Balannik et al.   BIOCHEMISTRY

Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II

(2009) C. Mark Maupin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Conformational heterogeneity of the M2 proton channel and a structural model for channel activation

(2009) M. Yi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

(2009) E. Khurana et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification of the functional core of the influenza A virus A/M2 proton-selective ion channel

(2009) C. Ma et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure of Amantadine-Bound M2 Transmembrane Peptide of Influenza A in Lipid Bilayers from Magic-Angle-Spinning Solid-State NMR: The Role of Ser31 in Amantadine Binding

(2008) Sarah D. Cady et al.   JOURNAL OF MOLECULAR BIOLOGY

A Secondary Gate As a Mechanism for Inhibition of the M2 Proton Channel by Amantadine

(2008) Myunggi Yi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and mechanism of the M2 proton channel of influenza A virus

(2008) Jason R. Schnell et al.   NATURE

Structural basis for the function and inhibition of an influenza virus proton channel

(2008) Amanda L. Stouffer et al.   NATURE

On the epidemiology of influenza

(2008) John J Cannell et al.   Virology Journal

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure of the transmembrane region of the M2 protein H+ channel

(2002) Junfeng Wang et al.   PROTEIN SCIENCE