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.
|Titolo:||The time scale of electronic resonance in oxidized dna as modulated by solvent response: An md/qm-mm study|
|Data di pubblicazione:||2021|
|Appare nelle tipologie:||1.1.2 Articolo su rivista con ISSN|