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. Author manuscript; available in PMC: 2019 Feb 28.
Published in final edited form as: J Am Chem Soc. 2018 Feb 19;140(8):3068–3076. doi: 10.1021/jacs.7b13642

Figure 2.

Figure 2

Depiction of the QM region used in the QM/MM simulations. The QM region consists of a total of 122 atoms, including the 117 atoms depicted in red and five hydrogen link atoms at the marked cut bonds. The reaction coordinates used in the finite temperature string method to describe the PCET reaction are represented as double-headed arrows.