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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 6.

Figure 6

Free energy profile for the alternative pathway of the third reaction step according to the QM/MM-FE calculations. Given in the parentheses are the relative free energies with the zero-point and thermal corrections for the QM subsystem. The QM/MM-FE calculations on for all QM/MM optimized geometries along the reaction path were performed at the B3LYP/6–31++G**:AMBER level.