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

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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Main Authors: Alessandro Landi, Amedeo Capobianco, Andrea Peluso
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Molecules
Subjects:
DNA oxidation
DNA hole transfer
DNA
molecular dynamics
quantum dynamics
electron transfer
Online Access:https://www.mdpi.com/1420-3049/26/18/5497
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spelling doaj-c89d89e947f844dbbfb96fa022cae4542021-09-26T00:46:00ZengMDPI AGMolecules1420-30492021-09-01265497549710.3390/molecules26185497The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM StudyAlessandro Landi0Amedeo Capobianco1Andrea Peluso2Dipartimento di Chimica e Biologia “A. Zambelli”, Università di Salerno, Via Giovanni Paolo II, 132, I-84084 Fisciano, SA, ItalyDipartimento di Chimica e Biologia “A. Zambelli”, Università di Salerno, Via Giovanni Paolo II, 132, I-84084 Fisciano, SA, ItalyDipartimento di Chimica e Biologia “A. Zambelli”, Università di Salerno, Via Giovanni Paolo II, 132, I-84084 Fisciano, SA, ItalyThe 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 of oxidative damage for several sequences of oxidized DNA.https://www.mdpi.com/1420-3049/26/18/5497DNA oxidationDNA hole transferDNAmolecular dynamicsquantum dynamicselectron transfer
collection DOAJ
language English
format Article
sources DOAJ
author Alessandro Landi
Amedeo Capobianco
Andrea Peluso
spellingShingle Alessandro Landi
Amedeo Capobianco
Andrea Peluso
The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
Molecules
DNA oxidation
DNA hole transfer
DNA
molecular dynamics
quantum dynamics
electron transfer
author_facet Alessandro Landi
Amedeo Capobianco
Andrea Peluso
author_sort Alessandro Landi
title The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title_short The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title_full The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title_fullStr The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title_full_unstemmed The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title_sort time scale of electronic resonance in oxidized dna as modulated by solvent response: an md/qm-mm study
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2021-09-01
description 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 of oxidative damage for several sequences of oxidized DNA.
topic DNA oxidation
DNA hole transfer
DNA
molecular dynamics
quantum dynamics
electron transfer
url https://www.mdpi.com/1420-3049/26/18/5497
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