Supervised molecular dynamics (SuMD) as a helpful tool to depict GPCR-ligand recognition pathway in a nanosecond time scale

Journal of Chemical Information and Modeling

Volumn 54, Issue 2, 2014, Pages 372-376

  Sabbadin, Davide ^a   Moro, Stefano ^a  

^a UNIVERSITY OF PADOVA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; COMPLEXATION; LIGANDS;

BINDING EVENTS; LIGAND COMPLEXES; LIGAND RECEPTORS; LIGAND RECOGNITION; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NANOSECOND TIME SCALE; WATER ENVIRONMENTS;

MOLECULAR DYNAMICS;

ADENOSINE A2A RECEPTOR; LIGAND;

CHEMISTRY; DRUG DEVELOPMENT; HUMAN; LETTER; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN CONFORMATION; TIME;

DRUG DISCOVERY; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTOR, ADENOSINE A2A; SMALL MOLECULE LIBRARIES; TIME FACTORS;

EID: 84894680958     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400766b     Document Type: Article

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