Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions

Biochemical Society Transactions

Volumn 44, Issue 2, 2016, Pages 574-581

  Heifetz, Alexander ^a   Aldeghi, Matteo ^b   Chudyk, Ewa I ^a   Fedorov, Dmitri G ^c   Bodkin, Mike J ^a   Biggin, Philip C ^b  

^a EVOTEC UK LTD   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

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

Author keywords

Chemical interactions; Computational; Drugs; Fragment molecular orbital (FMO); G protein coupled receptor (GPCR); Modelling; Receptor; Structure based drug discovery (SBDD)

Indexed keywords

G PROTEIN COUPLED RECEPTOR; OREXIN 2 RECEPTOR; OREXIN;

AB INITIO CALCULATION; ARTICLE; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; HYDROGEN BOND; LIGAND BINDING; PRIORITY JOURNAL; PROTEIN INTERACTION; PROTEIN STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; RECEPTOR AFFINITY; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY; AGONISTS; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR MODEL; PROTEIN CONFORMATION;

CRYSTALLOGRAPHY, X-RAY; HUMANS; MODELS, MOLECULAR; OREXINS; PROTEIN CONFORMATION; RECEPTORS, G-PROTEIN-COUPLED;

EID: 85009788334     PISSN: 03005127     EISSN: 14708752     Source Type: Journal    
DOI: 10.1042/BST20150250     Document Type: Article

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