A molecular dynamics calculations of hole transfer rates in DNA strands

Maksym Volobuyev, Humberto Saint-Martin, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


A computational model, which includes both tunneling and thermal hopping mechanisms, has been applied to study the charge transfer in DNA (GC) n and (AT)n strands. The calculations revealed the crucial role palyed by the A or G NH2-group vibrations in the hole transfer in both types of strands. Charge-transfer rates in the two strands have been determined based on the molecular dynamics calculations. They are in good agreement with the available experimental data. The modeling appoach used here may be employed in the theoretical study of the charge transfer in natural and artificial DNA strands containing AT and GC pairs.

Original languageEnglish (US)
Pages (from-to)11083-11089
Number of pages7
JournalJournal of Physical Chemistry B
Issue number37
StatePublished - Sep 20 2007

ASJC Scopus subject areas

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


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