Modeling hole transport in Wet and dry DNA

Michele Pavanello, Ludwik Adamowicz, Maksym Volobuyev, Benedetta Mennucci

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of ∼35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)N oligomers for 40 < N < 1000, depending on the experimental setup.

Original languageEnglish (US)
Pages (from-to)4416-4423
Number of pages8
JournalJournal of Physical Chemistry B
Volume114
Issue number13
DOIs
StatePublished - Apr 8 2010

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ASJC Scopus subject areas

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

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