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. Author manuscript; available in PMC: 2010 Oct 8.
Published in final edited form as: J Phys Chem B. 2009 Oct 8;113(40):13374–13380. doi: 10.1021/jp9058593

Figure 2.

Figure 2

B3LYP/6-31G* calculated potential energy surface (PES) for proton transfer from C5′ on the deoxyribose group to N7 on guanine in dG•+ + 7 H2O. The zero point energy corrected energies (ΔE) at 0 K and C5′-H bond distances are given in kcal/mol and angstroms (Å), respectively. The pink circle highlights the transferring proton. For atom numbering, see scheme 1.