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The QM region and reaction coordinate used for QM/MM simulations. This schematic representation involves the ribose of the base, SAM, and the side chain of Glu203, Lys46, Asp130, and Lys170 residues of the active site of the nsp16 protein. The position of the quantum link atoms is indicated as black dots. The atomic coordinates of the QM atoms for TS are included in ESI file. Note that all atoms of SAM were included in QM region during QM/MM simulations.
