Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: Human CCR2 receptor

Journal of Biomolecular Structure and Dynamics

Volumn 31, Issue 7, 2013, Pages 694-715

  Singh, Rajesh ^a   Sobhia, M Elizabeth ^a  

^a NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

Author keywords

Binding free energy; CCR2; Docking; Free energy decomposition; Homology modeling; Molecular dynamics

Indexed keywords

BMS COMPOUND 22; CHEMOKINE RECEPTOR CCR2; CHEMOKINE RECEPTOR CCR2 ANTAGONIST; JNJ COMPOUND 1; MERCK COMPOUND 55; N [2 [[1 [4 (1,3 BENZODIOXOL 5 YL) 4 HYDROXYCYCLOHEXYL] 4 ETHOXY 3 PYRROLIDINYL]AMINO] 2 OXOETHYL] 3 (TRIFLUOROMETHYL)BENZAMIDE; N [4 [[[6,7 DIHYDRO 2 (4 METHYLPHENYL) 5H BENZOCYCLOHEPTEN 8 YL]CARBONYL]AMINO]BENZYL] N,N DIMETHYL 2H TETRAHYDROPYRAN 4 AMINIUM CHLORIDE; TEIJIN COMPOUND 1; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; CONTROLLED STUDY; DRUG RECEPTOR BINDING; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; RECEPTOR BLOCKING; STRUCTURAL HOMOLOGY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; THERMODYNAMICS; VALIDATION PROCESS; VIRTUAL REALITY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; RECEPTORS, CCR2; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84880239120     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2012.707460     Document Type: Article

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