Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects

Alejandro Pérez, Mark E. Tuckerman, Harold P. Hjalmarson, O. Anatole Von Lilienfeld

Research output: Contribution to journalArticlepeer-review

67 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)11510-11515
Number of pages6
JournalJournal of the American Chemical Society
Volume132
Issue number33
DOIs
Publication statusPublished - Aug 25 2010
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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