Combining conformational sampling and selection to identify the binding mode of zinc-bound amyloid peptides with bifunctional molecules

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 8, 2012, Pages 963-976

  Xu, Liang ^a   Gao, Ke ^a   Bao, Chunyu ^a   Wang, Xicheng ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Alzheimer's disease; Amyloid; Bifunctional molecules; Metal ions; Replica exchange molecular dynamics simulations

Indexed keywords

BINDING ENERGY; CHELATION; CONFORMATIONS; FREE ENERGY; GLYCOPROTEINS; METALS; MOLECULAR DYNAMICS; MOLECULES; NEURODEGENERATIVE DISEASES; PEPTIDES;

ALZHEIMERS DISEASE; AMYLOID; BIFUNCTIONAL MOLECULES; BINDING MODES; CONFORMATIONAL SAMPLINGS; CONFORMATIONAL SELECTION; METALS IONS; REPLICA-EXCHANGE MOLECULAR DYNAMICS SIMULATIONS; SMALL MOLECULES; ZN 2+;

METAL IONS;

2 (2 HYDROXYLPHENYL)BENZOXAZOLE; 4 (5 HYDROXYLIMIDAZO[1,2 A]PYRIDIN 2 YL) N,N DIMETHYLANILINE; AMYLOID BETA PROTEIN; AMYLOID BETA PROTEIN[1-40]; AMYLOID BETA PROTEIN[1-42]; N1,N1 DINETHYL N4 (PYRIDIN 2 YLMETHYL)BENZENE 1,4 DIAMINE; SMALL MOLECULE TRANSPORT AGENT; UNCLASSIFIED DRUG; ZINC;

ARTICLE; BINDING AFFINITY; CHEMICAL BOND; CONFORMATIONAL TRANSITION; HYDROPHOBICITY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; MOLECULE; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN INTERACTION; PROTEIN STRUCTURE; REPLICA EXCHANGE MOLECULAR DYNAMICS SIMULATION; SAMPLING; SIMULATION; STRUCTURE ANALYSIS;

EID: 84867333336     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9588-4     Document Type: Article

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