Modeling hole transport in Wet and dry DNA

Michele Pavanello; Ludwik Adamowicz; Maksym Volobuyev; Benedetta Mennucci

doi:10.1021/jp9099094

Modeling hole transport in Wet and dry DNA

Michele Pavanello, Ludwik Adamowicz, Maksym Volobuyev, Benedetta Mennucci

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

11 Scopus citations

Abstract

We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of ∼35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)_N oligomers for 40 < N < 1000, depending on the experimental setup.

Original language	English (US)
Pages (from-to)	4416-4423
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	114
Issue number	13
DOIs	https://doi.org/10.1021/jp9099094
State	Published - Apr 8 2010

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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abstract = "We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of ∼35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)N oligomers for 40 < N < 1000, depending on the experimental setup.",

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AU - Pavanello, Michele

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AU - Volobuyev, Maksym

AU - Mennucci, Benedetta

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AB - We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of ∼35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)N oligomers for 40 < N < 1000, depending on the experimental setup.

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Modeling hole transport in Wet and dry DNA

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