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. Author manuscript; available in PMC: 2013 Jun 27.
Published in final edited form as: J Am Chem Soc. 2012 Jun 14;134(25):10436–10450. doi: 10.1021/ja3006463

Figure 3.

Figure 3

Optimized geometries for the key states for the reaction process of the EPX inhibition. The geometries were optimized at QM/MM(B3LYP/6-31G*:AMBER) level. The color scheme is the same as that of Figure 2.