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. Author manuscript; available in PMC: 2008 Sep 5.
Published in final edited form as: J Am Chem Soc. 2006 May 10;128(18):5994–5995. doi: 10.1021/ja058831y

Figure 2.

Figure 2

The free energy change from the substrate to TI complex as a function of ξ = r(C–Oγ), the reaction coordinate for the nucleophilic attack. Red solid line: the RPH*FR substrate without use of the Shake algorithm; Orange dot-dashed line: the RPH*FR substrate with use of the Shake algorithm to fix the proton on Asp164; Blue dashed line: the RPF*FR substrate.