Why does β-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies

Computational Biology and Chemistry

Volumn 31, Issue 3, 2007, Pages 186-195

  Zuo, Zhili ^a,b   Gang, Chen ^b   Zou, Hanjun ^a   Mok, Puah Chum ^b   Zhu, Weiliang ^a   Chen, Kaixian ^a   Jiang, Hualiang ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^b SINGAPORE POLYTECHNIC   (Singapore)

Author keywords

Drug design; Free energy; Homolgy modeling; MM PBSA; Steered MD

Indexed keywords

DRUG DESIGN; HOMOLGY MODELING; MM-PBSA; STEERED MD;

CATALYST ACTIVITY; COMPUTER SIMULATION; DISEASES; ENZYME INHIBITION; MOLECULAR DYNAMICS; PROTEINS;

ENZYME KINETICS;

AMYLOID PRECURSOR PROTEIN; ENZYME PRECURSOR; SECRETASE; UNCLASSIFIED DRUG; WATER;

ALZHEIMER DISEASE; ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; ELECTRICITY; ENZYME ACTIVE SITE; ENZYMOLOGY; HUMAN; HYDROGEN BOND; METABOLISM; PROTEIN CONFORMATION; STRUCTURAL HOMOLOGY; THERMODYNAMICS;

ALZHEIMER DISEASE; AMYLOID BETA-PROTEIN PRECURSOR; AMYLOID PRECURSOR PROTEIN SECRETASES; CATALYSIS; CATALYTIC DOMAIN; COMPUTER SIMULATION; DRUG DESIGN; ELECTROSTATICS; ENZYME PRECURSORS; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN CONFORMATION; STRUCTURAL HOMOLOGY, PROTEIN; THERMODYNAMICS; WATER;

EID: 34248513174     PISSN: 14769271     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compbiolchem.2007.03.007     Document Type: Article

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