Charge transfer along DNA dimers, trimers and polymers

Abstract

The transfer of electrons and holes along DNA dimers, trimers and polymers is described at the base-pair level, using the relevant on-site energies of the base-pairs and the hopping parameters between successive base-pairs. The temporal and spatial evolution of carriers along a $N$ base-pair DNA segment is determined, solving a system of $N$ coupled differential equations. Useful physical quantities are calculated including the pure mean carrier transfer rate $k$, the inverse decay length $\beta$ used for exponential fit ($k=k_0\text{exp}(-\beta d)$) of the transfer rate as a function of the charge transfer distance $d=N\times$ 3.4 Å and the exponent $\eta$ used for a power law fit ($k=k_0^{\prime }{N}^{-\eta }$) of the transfer rate as function of the number of monomers $N$. Among others, the electron and hole transfer along the polymers poly(dG)-poly(dC), poly(dA)-poly(dT), GCGCGC..., ATATAT... is studied. $\beta$ ($\eta$) falls in the range $\approx$ 0.2 - 2 Å${}^{-1}$ (1.7 - 17), $k_0$ ($k_0^{\prime }$) is usually $\approx 10^{-2}$-10${}^{-1}$ ($10^{-2}$-10${}^{-1}$) PHz although, generally, it falls in the wider range $\approx 10^{-4}$-10 ($10^{-4}$-10${}^3$) PHz. The results are compared with past predictions and experiments. Our approach illustrates to which extent a specific DNA segment can serve as an efficient medium for charge transfer.

7 pages, 4 figures, 4 tables, the "supporting material mentioned in v1" was already integrated with main text

References in corpus (1)

• Empirical LCAO parameters for $\pi$ molecular orbitals in planar organic molecules

Cited by in corpus (9)

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• Periodic polymers with increasing repetition unit: Energy structure and carrier transfer
• Quasi-periodic and fractal polymers: Energy structure and carrier transfer
• Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers
• Influence of transition mutations and disorder on charge localization and transfer along B-DNA sequences