Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: The human A2A adenosine receptor as a key study

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 169-183

  Sabbadin, Davide ^a   Ciancetta, Antonella ^a   Moro, Stefano ^a  

^a UNIVERSITY OF PADOVA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CELL MEMBRANES; COMPLEXATION; MOLECULAR DYNAMICS; MOLECULAR MODELING;

ADENOSINE RECEPTOR; CELL SURFACE RECEPTORS; DOCKING ALGORITHMS; DRUG DISCOVERY PROCESS; G PROTEIN COUPLED RECEPTORS; HIGH AFFINITY LIGANDS; RECEPTOR ANTAGONISTS; STRUCTURAL DETERMINATION;

LIGANDS;

ADENOSINE 5' (N ETHYLCARBOXAMIDE); ADENOSINE A2 RECEPTOR AGONIST; ADENOSINE A2 RECEPTOR ANTAGONIST; ADENOSINE A2A RECEPTOR; CAFFEINE; LIGAND;

ALGORITHM; BINDING SITE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; STATIC ELECTRICITY; STRUCTURAL HOMOLOGY; X RAY CRYSTALLOGRAPHY;

ADENOSINE A2 RECEPTOR AGONISTS; ADENOSINE A2 RECEPTOR ANTAGONISTS; ADENOSINE-5'-(N-ETHYLCARBOXAMIDE); ALGORITHMS; BINDING SITES; CAFFEINE; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; RECEPTOR, ADENOSINE A2A; STATIC ELECTRICITY; STRUCTURAL HOMOLOGY, PROTEIN;

EID: 84893370110     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400532b     Document Type: Article

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