Computational model of hole transport in DNA

Maksym Volobuyev; Ludwik Adamowicz

doi:10.1021/jp047166x

Computational model of hole transport in DNA

Maksym Volobuyev, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

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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 language	English (US)
Pages (from-to)	1048-1054
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	2
DOIs	https://doi.org/10.1021/jp047166x
State	Published - Jan 20 2005

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/jp047166x

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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.",

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Computational model of hole transport in DNA

Abstract

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