Oxime-induced reactivation of sarin-inhibited AChE: A theoretical mechanisms study
Article Abstract:
Density functional theory (DFT) is used to investigate the formoximate-induced reactivation patterns of the sarin-acetylcholinesterase (AChE) adduct and the corresponding reaction mechanism. The reaction energy barriers are low enough for the reaction to easily occur in solvent, suggesting that oximate anion is an efficient antidote reagent for sarin-inhibited AChE.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Phosphorylation mechanisms of sarin and acetylcholinesterase: A model DFT study
Article Abstract:
Potential energy surfaces for the phosphonylation of sarin and acetylcholinesterase were theoretically studied. The obtained results show that the phosphonylation process involves a two-step addition-elimination mechanism, with the first step being the rate-determining step, while by comparison, the ensuing steps are vary rapid.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: A density functional theory study
Article Abstract:
A study on the interactions of model complexes at the interface between loop 1 of fasciculin 2 (Fas2) and acetylcholinesterase (AChE) are theoretically presented. The energy decomposition results suggest that the electrostatic term is the major component of the entire interaction energy.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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