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. Author manuscript; available in PMC: 2013 Apr 21.
Published in final edited form as: Chem Soc Rev. 2012 Jan 26;41(8):3025–3038. doi: 10.1039/c2cs15297e

Fig. 6.

Fig. 6

Typical QM/MM partitioning for modelling reactions of cytochrome P450 enzymes. The example shown here is cyclohexene in the active site of P450cam. The MM and QM atoms are shown in lines and ball and stick representation, respectivey. Inset: (a) the link atom (L) and (b) frozen orbital methods for satisfying the valences of QM atoms at the QM/MM boundary.