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 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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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465834 | PMC |
| http://dx.doi.org/10.3390/molecules26185497 | DOI Listing |
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