Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation

Journal of Molecular Modeling

Volumn 19, Issue 8, 2013, Pages 3087-3094

  Hu, Shiyuan ^a   Yu, Haijing ^a   Liu, Yongjuan ^a   Xue, Tian ^a   Zhang, Huabei ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

Author keywords

Docking; Kappa receptor; MM GB SA; Molecular dynamics simulation

Indexed keywords

KAPPA OPIATE RECEPTOR ANTAGONIST;

ARTICLE; BINDING AFFINITY; CONFORMATIONAL TRANSITION; DIELECTRIC CONSTANT; DRUG POTENCY; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; STATIC ELECTRICITY;

AMINO ACID MOTIFS; BINDING SITES; BIPHENYL COMPOUNDS; HUMANS; KINETICS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NARCOTIC ANTAGONISTS; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, OPIOID, KAPPA; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES; THERMODYNAMICS;

EID: 84880812620     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1839-3     Document Type: Article

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