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. Author manuscript; available in PMC: 2014 Aug 4.
Published in final edited form as: J Am Chem Soc. 2012 Jan 6;134(2):1147–1152. doi: 10.1021/ja209176e

Figure 4.

Figure 4

PT free energy profiles (PMFs) as functions of the z coordinate of the excess proton CEC for the first CcO model. (Glu242 is protonated and the BNC binds a water molecule.) The PT free energy barrier is significantly lower in the RO state than in the other two states.