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1. DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange

Author

Bayse, Craig A.

Subjects
Glutathione -- Structure, Glutathione -- Mechanical properties, Density functionals -- Analysis, Protons -- Structure, Oxidation-reduction reaction -- Analysis, Chemicals, plastics and rubber industries
Abstract

Density functional theory and solvent-assisted proton exchange (SAPE) are used for modeling the glutathione peroxidase-like activity of phenylselenol. A four-water network has accommodated the reaction pathway and has reduced the activation barrier by 5 kcal/mol over the two-water model.

Published
2007

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