Specific interactions between aryl hydrocarbon receptor and dioxin congeners: Ab initio fragment molecular orbital calculations

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 2, 2010, Pages 197-205

  Yoshikawa, Eri ^a   Miyagi, Satoshi ^a   Dedachi, Kenichi ^a   Ishihara Sugano, Mitsuko ^b   Itoh, Satoshi ^b   Kurita, Noriyuki ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b TOSHIBA CORPORATION   (Japan)

Author keywords

Ab initio molecular orbital calculation; Aryl hydrocarbon receptor; Dioxin; Fragment molecular orbital method; Molecular mechanics simulation; Specific interaction between protein and ligand

Indexed keywords

AB INITIO MOLECULAR ORBITAL CALCULATION; ARYL HYDROCARBON RECEPTOR; DIOXIN; FRAGMENT MOLECULAR ORBITAL METHODS; MOLECULAR MECHANICS SIMULATION; SPECIFIC INTERACTION;

COMPLEXATION; DRUG PRODUCTS; ELECTRONIC PROPERTIES; LIGANDS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR ORBITALS; ORGANIC POLLUTANTS; TOXICITY; TRANSCRIPTION; TRANSCRIPTION FACTORS;

AROMATIC HYDROCARBONS;

1,2,4 TRICHLORODIBENZO 1,4 DIOXIN; 2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; AROMATIC HYDROCARBON RECEPTOR; DIBENZODIOXIN DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANIMAL EXPERIMENT; ARTICLE; BINDING AFFINITY; BIOENERGY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; GENE EXPRESSION; NONHUMAN; PRIORITY JOURNAL; RAT; REACTION OPTIMIZATION; RECEPTOR BINDING;

AMINO ACID SEQUENCE; ANIMALS; ELECTRONS; LIGANDS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN STRUCTURE, TERTIARY; RATS; RECEPTORS, ARYL HYDROCARBON; SEQUENCE ALIGNMENT; TETRACHLORODIBENZODIOXIN; THERMODYNAMICS;

RATTUS;

EID: 77956277333     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.06.008     Document Type: Article

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