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EnglishThe time needed to establish electronic resonant conditions for charge transfer in oxidized DNA has been evaluated by molecular dynamics simulations followed by QM/MM computations which include counterions and a realistic solvation shell. The solvent response is predicted to take ca. 800–1000 ps to bring two guanine sites into resonance, a range of values in reasonable agreement with the estimate previously obtained by a kinetic model able to correctly reproduce the observed yield ratios of oxidative damage for several sequences of oxidized DNA.
| Titolo: | The time scale of electronic resonance in oxidized dna as modulated by solvent response: An md/qm-mm study | |
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| Data di pubblicazione: | 2021 | |
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| Handle: | http://hdl.handle.net/11386/4776309 | |
| Appare nelle tipologie: | 1.1.2 Articolo su rivista con ISSN |
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