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- Title
The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study.
- Authors
Landi, Alessandro; Capobianco, Amedeo; Peluso, Andrea
- Abstract
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.
- Subjects
MOLECULAR dynamics; ELECTRONIC spectra; DNA; CHARGE transfer; RESONANCE; QUANTUM theory
- Publication
Molecules, 2021, Vol 26, Issue 18, p5497
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules26185497