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. Author manuscript; available in PMC: 2015 Jan 14.
Published in final edited form as: J Chem Theory Comput. 2014 Jan 14;10(1):451–462. doi: 10.1021/ct400832r

Figure 10.

Figure 10

Distribution of O*-O distance, where O is the closest atom not hydrogen bonded to O* in the (A) protonated LS2 channel and (B) CNT. The noticeable peak before 2.8 Å produced by SCC-DFTB indicates that on average some first solvation shell water molecules are not hydrogen bonded to the hydronium, which perturbs the “special pair dance” dynamics in the resting state of PT (see main text).