A dynamic model for electron transport in DNA

D. M.A. Smith, L. Adamowicz

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

A new model for the simulation of electron transport through duplex DNA is developed and applied to DNA segments of varying lengths consisting of a thymine and complementary adenine strand. The model for electron transport involves moving an excess electron from the 5′ to the 3′ end of the thymine strand by means of the fluctuating geometry of the thymines, using the molecular dynamics method coupled with N1-methylthymine vertical electron affinities calculated at the B3LYP/6-31+G* level of theory. The electron transport lifetimes calculated using this model follow the distance dependence of Jortner's incoherent multistep hopping theory (Jortner, J.; Bixon, M.; Langenbacher, T. Proc. Natl. Aad. Sci U.S.A. 1998, 95, 12759) and were found to decrease with temperature.

Original languageEnglish (US)
Pages (from-to)9345-9354
Number of pages10
JournalJournal of Physical Chemistry B
Volume105
Issue number38
DOIs
StatePublished - Sep 27 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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