Homology modeling of the human 5-HT1A, 5-HT2A, D1, and D2 receptors: Model refinement with molecular dynamics simulations and Docking evaluation

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3639-3655

  Yap, Beow Keat ^a,b   Buckle, Michael J C ^a   Doughty, Stephen W ^c  

^a UNIVERSITY OF MALAYA   (Malaysia)

^b SCHOOL OF PHARMACEUTICAL SCIENCES   (Malaysia)

^c UNIVERSITY OF NOTTINGHAM MALAYSIA CAMPUS   (Malaysia)

Author keywords

5 hydroxytryptamine; Computational docking; Dopamine; Homology modeling; Molecular dynamics simulations

Indexed keywords

2 OLEOYL 1 PALMITOYLPHOSPHATIDYLCHOLINE; ALANINE; BETA 2 ADRENERGIC RECEPTOR; CLOZAPINE; DOPAMINE 1 RECEPTOR; DOPAMINE 2 RECEPTOR; HALOPERIDOL; KETANSERIN; OLANZAPINE; PINDOLOL; RACLOPRIDE; RHODOPSIN; SERINE; SEROTONIN 1A RECEPTOR; SEROTONIN 2A RECEPTOR;

AMINO ACID SEQUENCE; AMINO TERMINAL SEQUENCE; ARTICLE; ATOM; BINDING AFFINITY; CARBOXY TERMINAL SEQUENCE; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; DISULFIDE BOND; DRUG DESIGN; HUMAN; LIPID BILAYER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN INTERACTION; PROTEIN STRUCTURE; PROTON TRANSPORT; RECEIVER OPERATING CHARACTERISTIC; SIMULATION; SITE DIRECTED MUTAGENESIS; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY;

AREA UNDER CURVE; BINDING SITES; DOPAMINE; DOPAMINE ANTAGONISTS; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; RECEPTOR, SEROTONIN, 5-HT1A; RECEPTOR, SEROTONIN, 5-HT2A; RECEPTORS, DOPAMINE D1; RECEPTORS, DOPAMINE D2; ROC CURVE; SEROTONIN; SEROTONIN 5-HT1 RECEPTOR ANTAGONISTS; SEROTONIN 5-HT2 RECEPTOR ANTAGONISTS; STRUCTURAL HOMOLOGY, PROTEIN;

EID: 84864722279     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1368-5     Document Type: Article

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