The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study.
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ABSTRACT:
SUBMITTER: Landi A
PROVIDER: S-EPMC8465834 | biostudies-literature | 2021 Sep
REPOSITORIES: biostudies-literature
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The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study.
Landi Alessandro A Capobianco Amedeo A Peluso Andrea A
Molecules (Basel, Switzerland) 20210910 18
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 <i>ca.</i> 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 ...[more]
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