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. Author manuscript; available in PMC: 2010 Jul 29.
Published in final edited form as: J Am Chem Soc. 2009 Jul 29;131(29):10308–10319. doi: 10.1021/ja902716d

Figure 7.

Figure 7

Combined plot of QM/MM reaction coordinate simulation comparing the CuII-OH (singlet) and the CuII-O· (quartet) species again bond distance for the BIAA dealkylation event. Please note, squares represent the distance change between the NO←Cα bond distance while the circles signify Cu→O bond distance changes over the reaction coordinate. For more detail, please see methods section.