Computational model of hole transport in DNA

Maksym Volobuyev, Ludwik Adamowicz

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

A computational model based on the molecular dynamics (MD) simulation for the hole transport in DNA has been developed and applied to study hole current in DNA strands consisting of different numbers of GC pairs. The approach is based on the hopping mechanism which is thermally activated. The calculations show that the hole hopping intensifies with the temperature and the transport rate increases in agreement with the experimental evidence. It is also determined that the degree of structural ordering in the DNA strand enhances the hole conductivity and reasons are provided why this may occur.

Original languageEnglish (US)
Pages (from-to)1048-1054
Number of pages7
JournalJournal of Physical Chemistry B
Volume109
Issue number2
DOIs
StatePublished - Jan 20 2005

ASJC Scopus subject areas

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

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