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Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules

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Abstract

The polaron might play an important role in the process of charge migration through duplex DNA stack. In the present work, we investigate properties of hole polarons in DNA molecules containing identical base pairs, such as poly(G)-poly(C) and poly(A)-poly(T), An extended tight-binding model (extended Su-Schrieffer-Heeger model), which involves the effect of an electric field in the direction of DNA stack, will be introduced. The transfer integral and electron-phonon coupling parameters in this model are obtained according to ab initio calculation for different base pair dimers. Calculations reveal that the polaron in poly(A)-poly(T) has a wider shape and a higher mobility under a specific electric field than that in poly(G)-poly(C) DNA stack.

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, China

    Peng Cui, Jian Wu, GuiQing Zhang & ChengBu Liu

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  1. Peng Cui
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  2. Jian Wu
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  3. GuiQing Zhang
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  4. ChengBu Liu
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Correspondence to ChengBu Liu.

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Supported by the Major State Basic Research Development Programs of China (Grant No. 2004CB719902), and the National Natural Science Foundation of China (Grant Nos. 20633060 and 20503014)

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Cui, P., Wu, J., Zhang, G. et al. Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules. Sci. China Ser. B-Chem. 51, 1182–1186 (2008). https://doi.org/10.1007/s11426-008-0128-y

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  • DOI: https://doi.org/10.1007/s11426-008-0128-y

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