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WIREs Comput Mol Sci
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Electron transfer in DNA

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Abstract During the last two decades, electron transfer (ET) through DNA and its artificial analogues has been an area of extensive experimental and theoretical studies. This process plays an important role in biology (damage and repair of DNA in living cells) and is of potential interest in material sciences. Because structural dynamics of the π stack and its environment affect essentially the electron transport, some significant details of excess charge migration cannot be derived from experiments. Computer simulations of the ET process provide microscopic insights into mechanisms of this process. In the paper, we consider computational methods used to describe the propagation of excess charges through π stacks of DNA and related systems. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods

G‐hopping and A‐hopping mechanisms of hole transfer through DNA.

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Hole distribution in the guanine dimer computed using B3LYP: (a) artificial hole delocalization in the radical cation as a result of incomplete cancellation of the electron self‐interaction in density functional theory; (b) the Kohn–Sham scheme based on highest occupied molecular orbital of the neutral system gives a correct charge distribution in the dimer.

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Fluctuation of electronic coupling squared, V2, between guanines in the GTG π stack.

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Distribution of cations (a) and anions (b) around a DNA hairpin in 1 M water solution of NaCl.

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Fluctuation of the driving force for thermally induced hopping G+ A → G A+ in DNA.

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The backbone in DNA and peptide nucleic acid.

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Structural features of DNA models: (a) schematic presentation of the π stack; (b) DNA double helix with surrounding counterions and water (only several molecules are shown); (c) DNA hairpin.

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Free energy surfaces for nonadiabatic hole transfer in the donor‐bridge‐acceptor system.

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Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods

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