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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 9.

Figure 9

Free energy profile determined by the QM/MM-FE calculations for the (A) first and (B) third steps of the reaction pathway associated with the water-assisted proton transfer. There were 36 structures in (A) and 18 structures in (B) along the reaction coordinate used in the FEP calculations. The relative free energies were determined first without the zero-point and thermal corrections, and then corrected with the zero-point and thermal corrections for the QM subsystem (values in parentheses). The QM/MM-FE calculations were performed at the B3LYP/6-31++G**:AMBER level for each QM/MM optimized geometry along the reaction path.