The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study

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.

Automated summary

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.