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. Author manuscript; available in PMC: 2020 Oct 12.
Published in final edited form as: J Chem Theory Comput. 2020 Mar 20;16(4):2766–2777. doi: 10.1021/acs.jctc.9b01079

Chart 1.

Chart 1.

Tautomers of heterocycles 1-5 for which free-energy calculations were performed. Structures in which N7 was protonated in preference to N9 were not considered because we were interested only in tautomeric forms that might be adopted in single-stranded DNA or RNA.