Exploring a model of a chemokine receptor/ligand complex in an explicit membrane environment by molecular dynamics simulation: The human CCR1 receptor

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2717-2730

  Shahlaei, Mohsen ^a,b   Madadkar Sobhani, Armin ^c,d   Fassihi, Afshin ^a   Saghaie, Lotfollah ^a  

^a ISFAHAN UNIVERSITY OF MEDICAL SCIENCES   (Iran)

^b KERMANSHAH UNIVERSITY OF MEDICAL SCIENCES   (Iran)

^c BARCELONA SUPERCOMPUTING CENTER   (Spain)

^d UNIVERSITY OF TEHRAN   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; LIGANDS; MOLECULAR MODELING; PROTEINS;

BINDING MECHANISMS; CHEMOKINE RECEPTORS; G PROTEIN COUPLED RECEPTORS; MOLECULAR DYNAMICS SIMULATIONS; POSITION AND ORIENTATIONS; RATIONAL DRUG DESIGNS; RECEPTOR-LIGAND COMPLEX; TRANSMEMBRANE HELICES;

MOLECULAR DYNAMICS;

1 [5 CHLORO 2 [2 [4 (4 FLUOROBENZYL) 2 METHYL 1 PIPERAZINYL] 2 OXOETHOXY]PHENYL]UREA; CARBANILAMIDE DERIVATIVE; CHEMOKINE RECEPTOR CCR1; LIGAND; PIPERIDINE DERIVATIVE;

AMINO ACID SEQUENCE; ARTICLE; CELL MEMBRANE; CHEMISTRY; DRUG ANTAGONISM; ENZYME SPECIFICITY; EXTRACELLULAR SPACE; HUMAN; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR GENETICS; PROTEIN BINDING; PROTEIN TERTIARY STRUCTURE; SEQUENCE HOMOLOGY;

AMINO ACID SEQUENCE; CELL MEMBRANE; EXTRACELLULAR SPACE; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PHENYLUREA COMPOUNDS; PIPERIDINES; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, CCR1; SEQUENCE HOMOLOGY, AMINO ACID; SUBSTRATE SPECIFICITY;

EID: 80054894634     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200261f     Document Type: Article

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