A systematic study of electron or hole transfer along DNA dimers, trimers and polymers

• We systematically study carrier transfer along DNA dimers, trimers and polymers.
• We define max transfer percentage, pure max transfer rate, pure mean transfer rate.
• For exponential (power-law) fit, the inverse decay length ββ (exponent ηη) is computed.
• The results are compared with theoretical and experimental works.
• The method assesses the extent a specific DNA segment can serve for charge transfer.

A systematic study of carrier transfer along DNA dimers, trimers and polymers including poly(dG)–poly(dC), poly(dA)–poly(dT), GCGCGC…, ATATAT… is presented allowing to determine the spatiotemporal evolution of electrons or holes along a N base-pair DNA segment. Physical quantities are defined including maximum transfer percentage p and pure   maximum transfer rate pT when a period T is defined; pure mean transfer rate k   and speed u=kdu=kd, where d   is the charge transfer distance. The inverse decay length ββ for the exponential fit k=k0exp(-βd)k=k0exp(-βd) and the exponent ηη for the power-law fit k=k0′N-η are computed. β≈β≈ 0.2–2 Å−1, k0k0 is usually 10−2–10−1 PHz, generally ≈10−4–10 PHz. η≈1.7η≈1.7–17, k0′ is usually 10−2–10−1 PHz, generally ≈≈10−4–103 PHz. The results are compared with theoretical and experimental works. This method allows to assess the extent at which a specific DNA segment can serve for charge transfer.

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