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Electronic parameters for charge transfer along DNA

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An Erratum to this article was published on 28 October 2011

Abstract.

We systematically examine all the tight-binding parameters pertinent to charge transfer along DNA. The \( \pi\) molecular structure of the four DNA bases (adenine, thymine, cytosine, and guanine) is investigated by using the linear combination of atomic orbitals method with a recently introduced parametrization. The HOMO and LUMO wave functions and energies of DNA bases are discussed and then used for calculating the corresponding wave functions of the two B-DNA base-pairs (adenine-thymine and guanine-cytosine). The obtained HOMO and LUMO energies of the bases are in good agreement with available experimental values. Our results are then used for estimating the complete set of charge transfer parameters between neighboring bases and also between successive base-pairs, considering all possible combinations between them, for both electrons and holes. The calculated microscopic quantities can be used in mesoscopic theoretical models of electron or hole transfer along the DNA double helix, as they provide the necessary parameters for a tight-binding phenomenological description based on the \( \pi\) molecular overlap. We find that usually the hopping parameters for holes are higher in magnitude compared to the ones for electrons. Our findings are also compared with existing calculations from first principles.

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Authors and Affiliations

  1. Materials Science Department, University of Patras, GR-26504, Rio, Greece

    L. G. D. Hawke & G. Kalosakas

  2. National Center of Scientific Research Demokritos, Institute of Materials Science, GR-15310, Athens, Greece

    C. Simserides

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  1. L. G. D. Hawke
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  2. G. Kalosakas
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Correspondence to G. Kalosakas.

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An erratum to this article can be found at http://dx.doi.org/10.1140/epje/i2011-11118-4

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Hawke, L.G.D., Kalosakas, G. & Simserides, C. Electronic parameters for charge transfer along DNA. Eur. Phys. J. E 32, 291–305 (2010). https://doi.org/10.1140/epje/i2010-10650-y

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