期刊
MOLECULES
卷 26, 期 18, 页码 -出版社
MDPI
DOI: 10.3390/molecules26185497
关键词
DNA oxidation; DNA hole transfer; DNA; molecular dynamics; quantum dynamics; electron transfer; charge transfer; quantum coherence
资金
- Universita di Salerno
The time needed to establish electronic resonant conditions for charge transfer in oxidized DNA is approximately 800-1000 ps, as predicted by molecular dynamics simulations and QM/MM computations. This range of values is in reasonable agreement with previous estimates obtained by a kinetic model.
The 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.
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