Why does the G117H Mutation Considerably Improve the Activity of Human Butyrylcholinesterase against Sarin? Insights from Quantum Mechanical/Molecular Mechanical Free Energy Calculations

Biochemistry

Volumn 51, Issue 44, 2012, Pages 8980-8992

  Yao, Yuan ^a,b   Liu, Junjun ^a,c   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

^b HARBIN INSTITUTE OF TECHNOLOGY   (China)

^c HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BUTYRYLCHOLINESTERASE; CLINICAL USE; ENERGY PROFILE; EXPERIMENTAL KINETICS; FREE-ENERGY CALCULATIONS; GENERAL BASE; MUTANT ENZYMES; NERVE AGENTS; NUCLEOPHILIC ATTACK; OXYANION HOLE; PENTACOORDINATED; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RATE DETERMINING STEP; REACTION MECHANISM; REACTION STEPS; WATER MOLECULE; WILD TYPES;

CALCULATIONS; CATALYST ACTIVITY; MOLECULAR MODELING; MOLECULES; PHOSPHORUS; PHOSPHORYLATION; REACTION INTERMEDIATES;

FREE ENERGY;

CHOLINESTERASE; NUCLEOPHILE; PHOSPHORUS; SARIN; SCAVENGER; WATER;

ARTICLE; BIOCATALYSIS; CALCULATION; DECOMPOSITION; ENZYME ACTIVATION; ENZYME ACTIVITY; ENZYME KINETICS; ENZYME PHOSPHORYLATION; GENE MUTATION; HUMAN; MUTANT; PRIORITY JOURNAL; QUANTUM MECHANICS; WILD TYPE;

BUTYRYLCHOLINESTERASE; HUMANS; KINETICS; MOLECULAR DYNAMICS SIMULATION; MUTATION; ORGANOPHOSPHATE POISONING; ORGANOPHOSPHORUS COMPOUNDS; PROTEIN CONFORMATION; QUANTUM THEORY; SARIN; THERMODYNAMICS;

EID: 84868582239     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi3009246     Document Type: Article

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