Fundamental reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of heroin

Biochemistry

Volumn 52, Issue 37, 2013, Pages 6467-6479

  Qiao, Yan ^a,b   Han, Keli ^a   Zhan, Chang Guo ^b  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

6-MONOACETYLMORPHINE (6-MAM); ACTIVATION FREE ENERGY; BUTYRYLCHOLINESTERASE; COMPUTATIONAL STUDIES; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; THERAPEUTIC TREATMENTS;

ACYLATION; CALCULATIONS; CARBON; CATALYSIS; DISSOCIATION; ENZYMES; HYDROLYSIS; MOLECULAR DYNAMICS; MOLECULAR MODELING; REACTION INTERMEDIATES;

FREE ENERGY;

ACETIC ACID; CARBON; CHOLINESTERASE; DIAMORPHINE; OXYGEN; SERINE; WATER;

ACYLATION; ARTICLE; COMPUTER ANALYSIS; DEACYLATION; DISSOCIATION; ENERGY; GEOMETRY; HYDROLYSIS; MOLECULAR DYNAMICS; NUCLEOPHILICITY; PRIORITY JOURNAL; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION; STRUCTURE ANALYSIS;

ACYLATION; BUTYRYLCHOLINESTERASE; HEROIN; HUMANS; HYDROLYSIS; METABOLIC NETWORKS AND PATHWAYS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 84884247393     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi400709v     Document Type: Article

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