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. Author manuscript; available in PMC: 2014 Sep 17.
Published in final edited form as: Biochemistry. 2013 Aug 30;52(37):10.1021/bi400709v. doi: 10.1021/bi400709v

Figure 3.

Figure 3

Geometries optimized at the QM/MM(B3LYP/6–31G*:AMBER) level for the key states of the reaction system in the deacylation stage of BChE-catalyzed hydrolysis of heroin. The color code used here is the same as that of Figure 2.