In the past ten years, there has been much interest surrounding organophosphate triesters (insecticides and chemical warfare nerve agents) and their detoxification via bacterial phosphotriesterase (PTE). Although particular binding pockets within the PTE active site have been proposed, the complete catalytic mechanism of organophosphate trimester destruction within the active site has yet to be determined. This has been especially true for the different enantiomers of the organophosphate trimesters.  Density functional theory and quantum cluster calculations will be used to determine and compare possible mechanisms by which the PTE active site degrades both enantiomers of various nerve agents.  A well-defined catalytic mechanism would enable optimization of phosphotriesterase to be utilized in field decontamination of various nerve agents.

Computational investigation of catalytic mechanisms of nerve agent detoxification by phosphotriesterase

245th National Meeting (2013)

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