Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method

Journal of Computational Chemistry

Volumn 26, Issue 1, 2005, Pages 1-10

  Fukuzawa, Kaori ^a   Kitaura, Kazuo ^b   Uebayasi, Masami ^b   Nakata, Kotoko ^c   Kaminuma, Tsuguchika ^d   Nakano, Tatsuya ^c  

^a MIZUHO INFORMATION AND RESEARCH INSTITUTE   (Japan)

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

^c NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^d HIROSHIMA UNIVERSITY   (Japan)

Author keywords

Ab initio fragment molecular orbital (FMO) method; Charge transfer; Estrogen receptor ; Ligand binding domain; binding energy

Indexed keywords

AMINO ACIDS; BINDING ENERGY; CHARGE TRANSFER; COMPUTER SIMULATION; CORRELATION METHODS; CRYSTAL STRUCTURE; HYDROGEN; MATHEMATICAL MODELS;

AB INITIO FRAGMENT MOLECULAR ORBITAL (FMO) METHODS; ESTROGEN RECEPTOR Α; LIGAND-BINDING DOMAIN; RELATIVE BINDING AFFINITIES (RBA);

QUANTUM THEORY;

ESTROGEN RECEPTOR ALPHA; LIGAND;

ARTICLE; BINDING COMPETITION; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; HYDROGEN BOND; METABOLISM; PROTEIN SECONDARY STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

BINDING SITES; BINDING, COMPETITIVE; COMPUTER SIMULATION; ESTROGEN RECEPTOR ALPHA; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN STRUCTURE, SECONDARY; QUANTUM THEORY; THERMODYNAMICS;

EID: 11144282711     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20130     Document Type: Article

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