Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin

International Journal of Quantum Chemistry

Volumn 112, Issue 1, 2012, Pages 289-299

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

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b TOSHIBA CORPORATION   (Japan)

Author keywords

ab initio molecular orbital; aryl hydrocarbon receptor; dioxin; fragment molecular orbital; molecular dynamics simulation

Indexed keywords

AB INITIO MOLECULAR ORBITAL; ARYL HYDROCARBON RECEPTOR; DIOXIN; FRAGMENT MOLECULAR ORBITAL; MOLECULAR DYNAMICS SIMULATION;

AMINO ACIDS; CALCULATIONS; GENE EXPRESSION; HYDROCARBONS; LIGANDS; MAMMALS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR ORBITALS;

ORGANIC POLLUTANTS;

EID: 80855148171     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23212     Document Type: Conference Paper

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