Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin

Journal of Physical Chemistry B

Volumn 112, Issue 11, 2008, Pages 3485-3494

  Wang, Jing ^a   Gu, Jiande ^a,b   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; MECHANISMS; PHASE INTERFACES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROTON TRANSFER; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS;

(E ,2E) THEORY; (E ,3E) PROCESS; ACETYLCHOLINESTERASE (ACHE); ADDITION ELIMINATION; AMERICAN CHEMICAL SOCIETY (ACS); AQUEOUS SOLVATION; CATALYTIC TRIAD; COMPUTATIONAL STUDIES; ELIMINATION PROCESSES; ENERGY SURFACES; FLUORIDE IONS; GAS-PHASE REACTIONS; HISTIDINE (HIS); MOBILITY CHARACTERISTICS; MODELIN G STUDIES; NUCLEOPHILIC ADDITIONS; PHOSPHONYLATION; POLARIZABLE CONTINUUM MODEL (PCM); PROTON TRANSFER MECHANISM; RATE DETERMINING STEP (RDS);

ADDITION REACTIONS;

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITOR; FLUORIDE; ION; PHOSPHONIC ACID DERIVATIVE; PROTON; SARIN; SOLVENT; WATER;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; GAS; METABOLISM; THEORETICAL MODEL;

ACETYLCHOLINESTERASE; CATALYSIS; CHOLINESTERASE INHIBITORS; FLUORIDES; GASES; IONS; MODELS, CHEMICAL; MODELS, THEORETICAL; PHOSPHONIC ACIDS; PROTONS; SARIN; SOLVENTS; WATER;

EID: 45949084381     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076974w     Document Type: Article

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