A molecular dynamics calculations of hole transfer rates in DNA strands

Maksym Volobuyev; Humberto Saint-Martin; Ludwik Adamowicz

doi:10.1021/jp067908h

A molecular dynamics calculations of hole transfer rates in DNA strands

Maksym Volobuyev, Humberto Saint-Martin, Ludwik Adamowicz

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8 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	11083-11089
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	111
Issue number	37
DOIs	https://doi.org/10.1021/jp067908h
State	Published - Sep 20 2007

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/jp067908h

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abstract = "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.",

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N2 - 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.

AB - 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.

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A molecular dynamics calculations of hole transfer rates in DNA strands

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