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+ ions and 3936 water molecules) as point charges with values according to the force field;[31] the effective dielectric constant of the medium was chosen to be 2, which corresponds to fast electronic polarization[36]
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+ considerably higher (1.4 and 1.2 eV, respectively) and cannot serve as hole acceptors in DNA.
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Pertinent CT time scales can be illustrated by rates for hole transfer in DNA. DNA hairpins linked by stilbene dicarboxamide imply characteristic times ranging from 30 ps to 5 ns for bridges of 1 to 3 AT base pairs.[12] Similar estimates from 10 to 200 ps were received for hole transfer from an acridine derivative as chromophore to 7-deazaguanine as acceptor, separated by one and two intermediate AT pairs.[40] Direct fluorescence probing of the dynamics of water around DNA with femtosecond resolution yielded mean residence times and reorientation times of water molecules at 3-6 ps.[14] MD simulations identified three characteristic time scales (120 ps, 280 ps, and 960 ps) for the dynamics of sodium ions near DNA.[13]
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