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. Author manuscript; available in PMC: 2013 Apr 10.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 6;8(4):1426–1435. doi: 10.1021/ct200810d

Figure 2.

Figure 2

Key states except INT1 for reaction step 2, the dissociation of (−)-cocaine benzoyl ester. The geometries were optimized at the QM/MM(B3LYP/6-31G*:AMBER) level. The structure of INT1 is given in Figure 1C.