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.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide