Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 33, Pages 11510-11515Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja102004b
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Funding
- Computer Science Research Institute
- NSF [CHE-0704036]
- United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
- [120209]
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Intermolecular enol tautomers of Watson-Crick base pairs could emerge spontaneously via interbase double proton transfer. It has been hypothesized that their formation could be facilitated by thermal fluctuations and proton tunneling, and possibly be relevant to DNA damage. Theoretical and computational studies, assuming classical nuclei, have confirmed the dynamic stability of these rare tautomers. However, by accounting for nuclear quantum effects explicitly through Car-Parrinello path integral molecular dynamics calculations, we find the tautomeric enol form to be dynamically metastable, with lifetimes too insignificant to be implicated in DNA damage.
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