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 <i>ca.</i&...

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Bibliographic Details
Main Authors: Alessandro Landi, Amedeo Capobianco, Andrea Peluso
Format: Article
Published: MDPI AG 2021-09-01
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