Role of extracellular loops and membrane lipids for ligand recognition in the neuronal adenosine receptor type 2A: An enhanced sampling simulation study

Molecules

Volumn 23, Issue 10, 2018, Pages

  Cao, Ruyin ^a   Giorgetti, Alejandro ^a,b   Bauer, Andreas ^c   Neumaier, Bernd ^c   Rossetti, Giulia ^a,c,d   Carloni, Paolo ^a,c,d,e  

^a Forschungszentrum   (Germany)

^b UNIVERSITY OF VERONA   (Italy)

^c Institute for Neuroscience and Medicine (INM) 11   (Germany)

^d UNIVERSITY HOSPITAL RWTH AACHEN   (Germany)

^e RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Adenosine receptor; Allosterism; Extracellular loops; Metadynamics

Indexed keywords

ADENOSINE A2 RECEPTOR ANTAGONIST; ADENOSINE A2A RECEPTOR; ADORA2A PROTEIN, HUMAN; LIGAND; MEMBRANE LIPID; PROTEIN BINDING;

ANIMAL; BINDING SITE; BIOLOGY; CHEMISTRY; CHO CELL LINE; CRICETULUS; HUMAN; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR MODEL; PROCEDURES; PROTEIN CONFORMATION;

ADENOSINE A2 RECEPTOR ANTAGONISTS; ANIMALS; BINDING SITES; CHO CELLS; COMPUTATIONAL BIOLOGY; CRICETULUS; HUMANS; LIGANDS; MEMBRANE LIPIDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTOR, ADENOSINE A2A;

EID: 85054892021     PISSN: None     EISSN: 14203049     Source Type: Journal    
DOI: 10.3390/molecules23102616     Document Type: Article

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