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. Author manuscript; available in PMC: 2014 May 8.
Published in final edited form as: J Am Chem Soc. 2013 Apr 29;135(18):6766–6769. doi: 10.1021/ja400994e

Figure 3.

Figure 3

Constant pH MD simulations of WC and HG base pair protonation. (a) Titration curves obtained from 3 independent runs of single-site CPHMDMSλD simulations of a G•C HG base pair, its 1mG analog, and a G•C WC base pair. (b) Corresponding structures for the neutral and protonated WC and HG base pairs and predicted free energy differences at pH 7, depicted in the context of the proposed 4-state equilibrium.