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. 2019 Jun 11;10(30):7212–7221. doi: 10.1039/c9sc01464k

Fig. 3. (a) Reactant state from the structure taken after 120 ns of MM-MD simulation, which is associated with the lowest energetic barrier. Only the QM layer was represented for simplicity. Important active site distances (explained in the main text above) are highlighted. (b) 2D representation of the relevant active-site interactions.

Fig. 3