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. Author manuscript; available in PMC: 2010 Aug 26.
Published in final edited form as: J Am Chem Soc. 2009 Aug 26;131(33):11964–11975. doi: 10.1021/ja903990p

Figure 1.

Figure 1

Division of the QM/MM systems for simulating the CocE-catalyzed (−)-cocaine hydrolysis. Atoms in blue are treated by QM method. Three boundary carbon atoms (Cα, colored in red) are treated with the improved pseudobond parameters (ref. 26). All other atoms belong to the MM subsystem.