The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions

Journal of Chemical Information and Modeling

Volumn 56, Issue 1, 2016, Pages 159-172

  Heifetz, Alexander ^a   Chudyk, Ewa I ^a   Gleave, Laura ^a   Aldeghi, Matteo ^b   Cherezov, Vadim ^c,d   Fedorov, Dmitri G ^e   Biggin, Philip C ^b   Bodkin, Mike J ^a  

^a EVOTEC UK LTD   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^d MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

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

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; HYDROGEN BONDS; HYDROPHOBICITY; LIGANDS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS; QUANTUM THEORY;

FRAGMENT MOLECULAR ORBITAL; FRAGMENT MOLECULAR ORBITAL METHODS; HIGH-RESOLUTION STRUCTURES; HYDROPHOBIC INTERACTIONS; LIGAND INTERACTIONS; LIGAND-PROTEIN INTERACTION; RECEPTOR-LIGAND INTERACTIONS; STRUCTURE BASED DRUG DESIGNS;

DRUG INTERACTIONS;

DRUG; G PROTEIN COUPLED RECEPTOR; LIGAND; PROTEIN BINDING;

ANIMAL; CHEMISTRY; HUMAN; HYDROGEN BOND; METABOLISM; MOLECULAR MODEL; PROTEIN CONFORMATION; RAT;

ANIMALS; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; PROTEIN CONFORMATION; RATS; RECEPTORS, G-PROTEIN-COUPLED;

EID: 84955445390     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00644     Document Type: Article

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