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 ca. 800–1000 ps to...

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Detalles Bibliográficos
Autores principales: Landi, Alessandro, Capobianco, Amedeo, Peluso, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465834/
https://www.ncbi.nlm.nih.gov/pubmed/34576968
http://dx.doi.org/10.3390/molecules26185497
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author Landi, Alessandro
Capobianco, Amedeo
Peluso, Andrea
author_facet Landi, Alessandro
Capobianco, Amedeo
Peluso, Andrea
author_sort Landi, Alessandro
collection PubMed
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 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.
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spelling pubmed-84658342021-09-27 The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study Landi, Alessandro Capobianco, Amedeo Peluso, Andrea Molecules Article 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. MDPI 2021-09-10 /pmc/articles/PMC8465834/ /pubmed/34576968 http://dx.doi.org/10.3390/molecules26185497 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Landi, Alessandro
Capobianco, Amedeo
Peluso, Andrea
The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study
title 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_short 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
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465834/
https://www.ncbi.nlm.nih.gov/pubmed/34576968
http://dx.doi.org/10.3390/molecules26185497
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