Study of a structurally similar kappa opioid receptor agonist and antagonist pair by molecular dynamics simulations

Journal of Molecular Modeling

Volumn 16, Issue 10, 2010, Pages 1567-1576

  Kolinski, Michal ^a   Filipek, Slawomir ^a  

^a INTERNATIONAL INSTITUTE OF MOLECULAR AND CELL BIOLOGY   (Poland)

Author keywords

GPCRs; Molecular dynamics; Molecular switches; Receptor activation; Simulated annealing; Tight ligand pair

Indexed keywords

5 GUANIDINONALTRINDOLE; 6 GUANIDINONALTRINDOLE; KAPPA OPIATE RECEPTOR AGONIST; KAPPA OPIATE RECEPTOR ANTAGONIST; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ARTICLE; BINDING SITE; DNA HELIX; DNA STRAND BREAKAGE; DNA TEMPLATE; HUMAN; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MUTATION; PRIORITY JOURNAL; PROTEIN STRUCTURE; RECEPTOR BINDING;

BINDING SITES; GUANIDINES; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NALTREXONE; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, OPIOID, KAPPA;

EID: 77958043965     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0678-8     Document Type: Article

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