A Monte Carlo study of charge transfer in DNA
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 129, no 12, 125102- p.Article in journal (Refereed) Published
A model describing charge (hole) transport in DNA has been developed. The individual charge transfer steps in the transport process are described by Marcus theory modified to account for electron delocalization over adjacent identical nucleobases. Such a modification, as well as introducing a distance dependence in the reorganization energy, is necessary in order to reach an agreement with the observed transfer rates in well defined model systems to DNA. Using previously published results as a reference for the reorganization energy and with the delocalization described within the Hückel model we obtain an excellent agreement with experimental data.
Place, publisher, year, edition, pages
2008. Vol. 129, no 12, 125102- p.
biology computing, charge exchange, DNA, hole mobility, molecular biophysics, Monte Carlo methods
IdentifiersURN: urn:nbn:se:liu:diva-15177DOI: 10.1063/1.2981803OAI: oai:DiVA.org:liu-15177DiVA: diva2:113581
Original publication: Mattias Jakobsson and Sven Stafström, A Monte Carlo study of charge transfer in DNA, 2008, Journal of Chemical Physics, (129), 125102.http://dx.doi.org/10.1063/1.2981803. Copyright: American Institute of Physics, http://www.aip.org/ 2008-10-222008-10-222012-01-27Bibliographically approved