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. Author manuscript; available in PMC: 2012 Nov 17.
Published in final edited form as: J Phys Chem Lett. 2011 Nov 17;2(22):2906–2911. doi: 10.1021/jz2013215

Figure 1.

Figure 1

Schematic illustration of the QM region chosen for the QM/MM calculations used to generate the results in this study. The atoms in red are included in the QM region, and wavy lines indicate the QM/MM boundary. The region contains 87 QM atoms. The arrows describe the self-cleavage reaction.