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(A) (PhSe)2 + Mpro snapshots taken at different times during the simulation. The Se–S distance is represented in brown; the π–π stacking interaction is represented in pink; π–sulfur interaction with M49, M165, C44, and C145 is shown in gold and the C145-Sγ to Nε atom of H41 in green. (B) N-terminal (red) and C-terminal (blue) of the (PhSe)2 + Mpro system.
