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

Proceedings of the National Academy of Sciences of the United States of America

Volumn 111, Issue 26, 2014, Pages 9396-9401

  Liang, Ruibin ^a   Li, Hui ^a   Swanson, Jessica M J ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

Free energy sampling; Ion channel; Multiscale modeling; Proton conduction; QM MM

Indexed keywords

HISTIDINE; INFLUENZA A VIRUS M2 CHANNEL; ION CHANNEL; PROTON; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; COMPUTER SIMULATION; CONDUCTANCE; CONFORMATION; CRYSTAL STRUCTURE; DEPROTONATION; ENERGY; FREE ENERGY; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; MULTISTATE EMPIRICAL VALENCE BOND; PH; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM THEORY; SOLVATION; WILD TYPE;

FREE-ENERGY SAMPLING; ION CHANNEL; MULTISCALE MODELING; PROTON CONDUCTION; QM/MM;

HYDROGEN-ION CONCENTRATION; INFLUENZA A VIRUS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTONS; VIRAL MATRIX PROTEINS; VIRUS RELEASE;

EID: 84903702115     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1401997111     Document Type: Article

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