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Single-point energies were calculated on the optimized geometries using the B97X-D hybrid functional 87 and the 6-311 + G(2d,p) basis set with ultrafine integration grids for the QM part and the ff14SB, gaff2 and TIP3P force fields for the MM part (protein, substrate and water, respectively) with electrostatic embedding

Vogiatzoglou A, et al

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Glutathione, often called the bodys master antioxidant, is a critical molecule involved in protecting cells from oxidative stress by neutralizing free radicals