Acid activation mechanism of the influenza A M2 proton channel

Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins

(2016) Sangyun Lee et al.   Journal of Chemical Theory and Computation

Crystal structure of the drug-resistant S31N influenza M2 proton channel

(2016) Jessica L. Thomaston et al.   PROTEIN SCIENCE

Investigation of the Curvature Induction and Membrane Localization of the Influenza Virus M2 Protein Using Static and Off-Magic-Angle Spinning Solid-State Nuclear Magnetic Resonance of Oriented Bicelles

(2015) Tuo Wang et al.   BIOCHEMISTRY

The Influenza M2 Cytoplasmic Tail Changes the Proton-Exchange Equilibria and the Backbone Conformation of the Transmembrane Histidine Residue to Facilitate Proton Conduction

(2015) Shu Y. Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction

(2015) Jessica L. Thomaston et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamic Short Hydrogen Bonds in Histidine Tetrad of Full-Length M2 Proton Channel Reveal Tetrameric Structural Heterogeneity and Functional Mechanism

(2015) Yimin Miao et al.   STRUCTURE

Proton Association Constants of His 37 in the Influenza-A M218–60 Dimer-of-Dimers

(2014) Michael T. Colvin et al.   BIOCHEMISTRY

Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation

(2014) J. Gard Nelson et al.   Journal of Chemical Theory and Computation

Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus

(2014) Hao Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel

(2014) Yibing Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of Cytosolic pH on Inward Currents Reveals Structural Characteristics of the Proton Transport Cycle in the Influenza A Protein M2 in Cell-Free Membrane Patches of Xenopus oocytes

(2014) Mattia L. DiFrancesco et al.   PLoS One

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

(2014) Ruibin Liang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel

(2013) Ruibin Liang et al.   Journal of Chemical Theory and Computation

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

Influenza Virus A M2 Protein Generates Negative Gaussian Membrane Curvature Necessary for Budding and Scission

(2013) Nathan W. Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Amphipathic Helix of Influenza A Virus M2 Protein Is Required for Filamentous Bud Formation and Scission of Filamentous and Spherical Particles

(2013) K. L. Roberts et al.   JOURNAL OF VIROLOGY

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

Asp44 Stabilizes the Trp41 Gate of the M2 Proton Channel of Influenza A Virus

(2013) Chunlong Ma et al.   STRUCTURE

Multiscale reactive molecular dynamics

(2012) Chris Knight et al.   JOURNAL OF CHEMICAL PHYSICS

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

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

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best 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

Structural basis for proton conduction and inhibition by the influenza M2 protein

(2012) Mei Hong et al.   PROTEIN SCIENCE

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

(2011) Huan-Xiang Zhou   BIOPHYSICAL JOURNAL

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

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

A pH-Dependent Conformational Ensemble Mediates Proton Transport through the Influenza A/M2 Protein

(2010) Alexei L. Polishchuk et al.   BIOCHEMISTRY

Conformational plasticity of the influenza A M2 transmembrane helix in lipid bilayers under varying pH, drug binding, and membrane thickness

(2010) Fanghao Hu et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus

(2010) Ekta Khurana et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

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

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

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

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

The Interplay of Functional Tuning, Drug Resistance, and Thermodynamic Stability in the Evolution of the M2 Proton Channel from the Influenza A Virus

(2008) Amanda L. Stouffer et al.   STRUCTURE