Abstract

Recent experimental evidence shows that the π orbitals along the stacking of base pairs can facilitate the long-range charge transfer in DNA [J. Am. Chem. Soc. 120 (1998) 12950; Chem. Biol. 6 (1999) 85; Nature 382 (1996) 731]. Proton motion in the base pair hydrogen bonds has also been found to affect the transfer rate. To explain this behavior we propose a model considering interactions of doped charges with hydrogen bonds and vibrations in DNA. The charge trapped by either protons or vibrations can cause structural distortions leading to polaron formation. By further considering polaron diffusion in DNA we find that the charge transfer rate derived from the diffusion coefficient is in good agreement with the experimental results in poly(A)–poly(T) DNA (ko∼1010 s−1) [J. Am. Chem. Soc. 126 (2004) 1125].

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