ArticleChemical science2017
Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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31 citing papers in PubMed.
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- Factors Affecting the Population of Excited Charge Transfer States in Adenine/Guanine Dinucleotides: A Joint Computational and Transient Absorption Study.Biomolecules · 2024Article
- The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case.The journal of physical chemistry letters · 2024Article
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- Modeling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches.Journal of chemical information and modeling · 2024Article
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- Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.Journal of chemical information and modeling · 2023Article
- MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.Journal of computational chemistry · 2023Article
- Phenanthridine-pyrene conjugates as fluorescent probes for DNA/RNA and an inactive mutant of dipeptidyl peptidase enzyme.Beilstein journal of organic chemistry · 2023Article
- Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches.Journal of chemical information and modeling · 2022Article
- High-Energy Long-Lived Emitting Mixed Excitons in Homopolymeric Adenine-Thymine DNA Duplexes.Molecules (Basel, Switzerland) · 2022Article
- Exciton decay mechanism in DNA single strands: back-electron transfer and ultrafast base motions.Chemical science · 2022Article
- Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects.Journal of chemical theory and computation · 2021Article
- Machine Learning for Electronically Excited States of Molecules.Chemical reviews · 2021Article
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Abstract
The characterization of the electronically excited states of DNA strands populated upon solar UV light absorption is essential to unveil light-induced DNA damage and repair processes. We report a comprehensive analysis of the electronic properties of the UV spectrum of single-stranded polyadenine based on theoretical calculations that include excitations over eight nucleobases of the DNA strand and environmental effects by a multiscale quantum mechanics/molecular mechanics scheme, conformational sampling by molecular dynamics, and a meaningful interpretation of the electronic structure by quantitative wavefunction analysis. We show that electronic excitations are extended mainly over two nucleobases with additional important contributions of monomer-like excitations and excitons delocalized over three monomers. Half of the spectral intensity derives from locally excited and Frenkel exciton states, while states with partial charge-transfer character account for the other half and pure charge-transfer states represent only a minor contribution. The hypochromism observed when going from the isolated monomer to the strand occurs independently from delocalization and charge transfer and is instead explained by long-range environmental perturbations of the monomer states.
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