Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling

Journal of Molecular Modeling

Volumn 14, Issue 5, 2008, Pages 409-416

  Nemukhin, Alexander V ^a,b   Lushchekina, Sofia V ^a   Bochenkova, Anastasia V ^b   Golubeva, Anna A ^b   Varfolomeev, Sergei D ^a,b  

^a EMANUEL INSTITUTE OF BIOCHEMICAL PHYSICS   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Acetylcholine hydrolysis; Acetylcholinesterase; QM MM modeling; Reaction mechanism

Indexed keywords

ACETYLCHOLINE; ACETYLCHOLINESTERASE;

AB INITIO CALCULATION; ACYLATION AND DEACYLATION; ARTICLE; CATALYSIS; DENSITY FUNCTIONAL THEORY; ENZYME ACTIVATION; ENZYME ANALYSIS; ENZYME STABILITY; ENZYME STRUCTURE; ENZYME SUBSTRATE; ENZYME SUBSTRATE COMPLEX; HYDROGEN BOND; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

ACETYLCHOLINE; ACETYLCHOLINESTERASE; AMINO ACID SEQUENCE; CATALYSIS; COMPUTER SIMULATION; HYDROGEN BONDING; HYDROLYSIS; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 41549129825     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0287-y     Document Type: Article

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