Proton transfer in adenine-thymine radical cation embedded in B-form DNA

Colin Kinz-Thompson, Esther Conwell

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


On the basis of pKa measurements, it has been predicted that proton transfer will not occur in the radical cation of the A/T base pair (A: adenine, T: thymine). Testing this prediction, we have performed simulations as a function of time on an A/T oligomer missing one electron, in solution, using the code CP2K. We find that proton transfer occurs rapidly at temperatures below room temperature. We suggest that the difference in behavior of (A/T) + from that predicted on the basis of pKa measurements is the effect of hydration. Hydration also appears to have effects not previously considered on hole motion in solution.

Original languageEnglish (US)
Pages (from-to)1403-1407
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number9
StatePublished - May 6 2010
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry


  • Biophysical Chemistry


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