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The positive charge transfer in DNA is investigated, using the first principle treatment of the electron-vibrational interaction. We show that rearrangements of atoms belonging to base pairs induced by charge transfer are essentially quantum mechanical in nature. Particularly at room temperature, around half of the rearrangements occur via quantum tunneling, while the other half takes place via thermally...
The hydrated A–T base pair has been studied in order to understand the structural modifications and their electronic rearrangements induced by the movement of the hydrogen atoms in the H-bonds. The comparison of these results with that of the nonhydrated system can explain the role of the H-bonds of the water molecules in this system. Two naïve schemes have been considered, one where the hydrogen...
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