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Nature Aging, 4 (12), 1772

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