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A new approach to microscopic modeling of a hole transfer in heteropolymer DNA

[Display omitted] ►We studied a hole transfer in d (GAGG) sequence in the Peyrard–Bishop–Holstein model. ► The thermal motion was simulated by stochastic fluctuations of overlap integrals. ► We show a key role of the fluctuations for reproduction of the experimental kinetics. ► Experimental data wer...

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Bibliographic Details
Published in:Chemical physics letters 2011-09, Vol.513 (4), p.276-279
Main Authors: Shigaev, A.S., Ponomarev, O.A., Lakhno, V.D.
Format: Article
Language:English
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Summary:[Display omitted] ►We studied a hole transfer in d (GAGG) sequence in the Peyrard–Bishop–Holstein model. ► The thermal motion was simulated by stochastic fluctuations of overlap integrals. ► We show a key role of the fluctuations for reproduction of the experimental kinetics. ► Experimental data were fitted for a wide range of the model parameters combinations. Thermal oscillations of base pairs in the Peyrard–Bishop–Holstein model are simulated by stochastic fluctuations of base overlap integrals. Numerical investigation of the model is carried out for a hole transfer in G 1 A 2 G 3 G 4 sequence which was previously studied experimentally by Lewis et al. A hole migration between G 1 and G 3 G 4 is determined by the matrix elements of the charge transition, but presence and amplitude of their stochastic fluctuations proved to play a key role in reproduction of the experimental kinetics. Good agreement with the experimental data was obtained for a wide range of the model parameters’ combinations.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2011.07.080