Acetylcholinesterase: Mechanisms of covalent inhibition of wild-type and H447I mutant determined by computational analyses

Journal of the American Chemical Society

Volumn 129, Issue 20, 2007, Pages 6562-6570

  Cheng, Yuhui ^a   Cheng, Xiaolin ^a   Radić, Zoran ^a   McCammon, J Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MECHANICAL (MM) APPROACH; SPONTANEOUS PROCESSES; WATER MOLECULES;

COMPUTER SIMULATION; COVALENT BONDS; FREE ENERGY; MOLECULAR DYNAMICS; MUTAGENS; QUANTUM THEORY; RATE CONSTANTS;

ENZYME INHIBITION;

3 (N,N,N TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE; ACETOPHENONE DERIVATIVE; ACETYLCHOLINESTERASE; HISTIDINE; ISOLEUCINE; MUTANT PROTEIN; SERINE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; COVALENT BOND; DIFFUSION; DISSOCIATION; ENERGY; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME BINDING; ENZYME INHIBITION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOUSE; NONHUMAN; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION;

ACETYLCHOLINESTERASE; ACYLATION; ANIMALS; BINDING SITES; COMPUTER SIMULATION; HISTIDINE; ISOLEUCINE; MICE; MODELS, MOLECULAR; MUTATION; PROTEIN STRUCTURE, TERTIARY; THERMODYNAMICS;

EID: 34249086642     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja070601r     Document Type: Article

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