Probing the acetylcholinesterase inhibition of sarin: A comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity

Article Abstract:

The density functional theory (DFT) and Moller-Plesset second-order perturbation (MP2) levels of theories are used to estimate the interaction energies between sarin and a model enzyme cavity of acetylcholinesterase (ACHE). The effects of solvation on the interaction energies are taken into account and an inhibition mechanism during the uptake of sarin inside the ACHE cavity is proposed from the comparison of the energetics of the ACHE...sarin and ACHE...acetylcholine complexes.

Acetylcholinesterase

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Electronic and vibrational second-order nonlinear optical properties of protein secondary structural motifs

Article Abstract:

A perturbation theory approach was developed for predicting the vibrational and electronic second-order nonlinear optical polarizabilities of materials and macromoluecules comprised of many coupled chromophores with an emphasis on common protein secondary structural motifs. A novel diagrammatic approach was developed to provide an intuitive visual means of interpreting the results of the perturbation theory calculations.

Chromophores

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Electronic structure studies of tetrazolium-based ionic liquids

Article Abstract:

New energetic ionic liquids were studied as potential high energy density materials. Tetrazolium cations I and II were established to be the lowest energy isomers, for the parent isomers as well as for all substituted isomers and the relative energy of the open chain form of the cation is predicted to be slightly higher in energy than isomers I and II.

Ionic solutions, Chlorates

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