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

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.