Hydrogen-bonded water molecules in the m2 channel of the influenza a virus guide the binding preferences of ammonium-based inhibitors

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 1173-1183

  Gianti, Eleonora ^a   Carnevale, Vincenzo ^a   Degrado, William F ^b   Klein, Michael L ^a   Fiorin, Giacomo ^a  

^a Temple University   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIVIRAL AGENTS; BINDING ENERGY; BIOLOGICAL MEMBRANES; DRUG THERAPY; FREE ENERGY; HYDROGEN BONDS; MOLECULES; PROTONS; VIRUSES;

COMPUTATIONAL INVESTIGATION; HIGH-RESOLUTION STRUCTURES; HYDROGEN-BONDED WATER MOLECULES; INTEGRAL MEMBRANE PROTEINS; RELATIVE STABILITIES; STRUCTURE OF WATERS; TRANSLOCATION PATHWAY; TRANSMEMBRANE REGIONS;

BINDING SITES;

AMMONIUM DERIVATIVE; M2 PROTEIN, INFLUENZA A VIRUS; MATRIX PROTEIN; WATER;

ANTAGONISTS AND INHIBITORS; CHEMICAL PHENOMENA; CHEMISTRY; ENZYME SPECIFICITY; GENETICS; HYDROGEN BOND; IC50; INFLUENZA A VIRUS; METABOLISM; MOLECULAR DYNAMICS; MUTATION; PERMEABILITY; PROTEIN CONFORMATION; THERMODYNAMICS;

AMMONIUM COMPOUNDS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; INFLUENZA A VIRUS; INHIBITORY CONCENTRATION 50; MOLECULAR DYNAMICS SIMULATION; MUTATION; PERMEABILITY; PROTEIN CONFORMATION; SUBSTRATE SPECIFICITY; THERMODYNAMICS; VIRAL MATRIX PROTEINS; WATER;

EID: 84921467166     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp506807y     Document Type: Article

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