Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation

Biochimica et Biophysica Acta - General Subjects

Volumn 1840, Issue 7, 2014, Pages 2128-2138

  Bai, Qifeng ^a   Shen, Yulin ^b   Jin, Nengzhi ^b   Liu, Huanxiang ^a   Yao, Xiaojun ^a,c  

^a LANZHOU UNIVERSITY   (China)

^b Gansu Computing Center   (China)

^c MACAU UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Macao)

Author keywords

Free energy calculation; GPCR; Metadynamics; Molecular dynamics simulation; Smoothened receptor

Indexed keywords

G PROTEIN COUPLED RECEPTOR; MEMBRANE PROTEIN; SMOOTHENED RECEPTOR; TALADEGIB; TRANSMEMBRANE 6 PROTEIN; UNCLASSIFIED DRUG;

ALPHA HELIX; ANALYSIS; ARTICLE; BINDING SITE; COMPLEX FORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG RECEPTOR BINDING; DYNAMICAL NETWORK ANALYSIS; ENERGY; FREE ENERGY; LIGAND BINDING; METADYNAMICS SIMULATION; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN MOTIF; PROTEIN STRUCTURE; SIMULATION;

FREE ENERGY CALCULATION; GPCR; METADYNAMICS; MOLECULAR DYNAMICS SIMULATION; SMOOTHENED RECEPTOR;

AMINO ACID SEQUENCE; HUMANS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PHTHALAZINES; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; RECEPTORS, G-PROTEIN-COUPLED; SIGNAL TRANSDUCTION;

EID: 84899786103     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2014.03.010     Document Type: Article

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