Role of the key mutation in the selective binding of avian and human influenza hemagglutinin to sialosides revealed by quantum-mechanical calculations

Journal of the American Chemical Society

Volumn 132, Issue 47, 2010, Pages 16862-16872

  Sawada, Toshihiko ^a,b   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,c  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING AFFINITIES; COMPLEX FORMATIONS; DESOLVATION; FRAGMENT MOLECULAR ORBITAL METHODS; GENERAL MODEL; HUMAN INFLUENZAS; HYDROPHILIC INTERACTION; INTERMOLECULAR HYDROGEN; MP2/6-31G; POLARIZABLE CONTINUUM MODEL; PROTEIN-LIGAND INTERACTIONS; QUANTUM-MECHANICAL CALCULATION; SELECTIVE BINDING; SIALOSIDE; SIDE-CHAIN; SIMULATION STUDIES;

BINDING ENERGY; CONTINUUM MECHANICS; DISPERSIONS; HYDROGEN BONDS; HYDROPHILICITY; MOLECULAR ORBITALS;

HYDROGEN;

AMMONIUM CARBON MONOXIDE; CARBON MONOXIDE; GLYCINE; HEMAGGLUTININ; LEUCINE; SERINE DERIVATIVE; SIALIC ACID DERIVATIVE; SIALOSIDE; UNCLASSIFIED DRUG; VIRUS PROTEIN;

AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; CONTROLLED STUDY; DESOLVATION; DISPERSION; ELECTRICITY; ENTROPY; FOWL; FRAGMENT MOLECULAR ORBITAL; HUMAN; HYDROGEN BOND; HYDROPHILICITY; INFLUENZA VIRUS A; LIGAND BINDING; MOLECULAR DYNAMICS; NONHUMAN; POLARIZATION; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN DOMAIN; PROTEIN PROTEIN INTERACTION; QUANTUM MECHANICS; SOLVATION; STATIC ELECTRICITY;

ANIMALS; GASES; HEMAGGLUTININ GLYCOPROTEINS, INFLUENZA VIRUS; HUMANS; INFLUENZA A VIRUS; INFLUENZA A VIRUS, H3N2 SUBTYPE; INFLUENZA A VIRUS, H3N8 SUBTYPE; MODELS, MOLECULAR; MUTANT PROTEINS; MUTATION; PROTEIN BINDING; PROTEIN STABILITY; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; SIALIC ACIDS; SUBSTRATE SPECIFICITY; THERMODYNAMICS; WATER;

EID: 78649517056     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja105051e     Document Type: Article

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