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. Author manuscript; available in PMC: 2008 Sep 23.
Published in final edited form as: J Phys Chem B. 2007 Apr 13;111(17):4300–4314. doi: 10.1021/jp070104x

Figure 3.

Figure 3

The MS-EVB (I) and Car-Parrinello MD (II) potential of mean forces (free energy profiles) for PT from histidine (A), through the Zundel transition state (B), to the stabilized Eigen cation (C), and into bulk solvent (D). The scatter plot in I represents the density (red for most dense, blue for least dense) of RNH distances in the MS-EVB simulation along the center of excess charge (CEC) reaction coordinate, highlighting the fundamental difference between the CEC and RNH coordinates. Each state is depicted in III where an open circle denotes the location of the CEC and filled circle denotes the RNH hydrogen. The MS-EVB RNH jump from ∼1.4_ to 3.5_ corresponds to the rotation of the 1st-solvation shell water molecule, also shown in III D, after the CEC is transferred to a 2nd-solvation shell water molecule and beyond.