ArticleThe journal of physical chemistry. B2016
Do Solvated Electrons (e(aq)⁻) Reduce DNA Bases? A Gaussian 4 and Density Functional Theory-Molecular Dynamics Study.
Article in The journal of physical chemistry. B, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 49 citations in OpenAlex.
- Theoretical Modeling of the Redox Thermodynamics of Nucleic Acid Building Blocks in the Condensed Phase.The journal of physical chemistry. B · 2025Article
- Multiple DNA damages induced by water radiolysis demonstrated using a dynamic Monte Carlo code.Communications chemistry · 2025Article
- Review
- Proton-Transfer Reactions in One-Electron-Oxidized G-Quadruplexes: A Density Functional Theory Study.The journal of physical chemistry. B · 2022Article
- Evidence of a dysregulated vitamin D endocrine system in SARS-CoV-2 infected patient's lung cells.Scientific reports · 2021Article
- Electron-Induced Repair of 2'-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study.International journal of molecular sciences · 2021Article
- One-electron oxidation of ds(5'-GGG-3') and ds(5'-G(8OG)G-3') and the nature of hole distribution: a density functional theory (DFT) study.Physical chemistry chemical physics : PCCP · 2020Article
- Ultrafast Processes Occurring in Radiolysis of Highly Concentrated Solutions of Nucleosides/Tides.International journal of molecular sciences · 2019Review
- Reaction of Electrons with DNA: Radiation Damage to Radiosensitization.International journal of molecular sciences · 2019Review
- Observation of dissociative quasi-free electron attachment to nucleoside via excited anion radical in solution.Nature communications · 2019Article
- Reactivity of prehydrated electrons toward nucleobases and nucleotides in aqueous solution.Science advances · 2017Article
- Cytosine Iminyl Radical (cytNThe journal of physical chemistry. A · 2017Article
- Gamma and Ion-Beam Irradiation of DNA: Free Radical Mechanisms, Electron Effects, and Radiation Chemical Track Structure.Radiation physics and chemistry (Oxford, England : 1993) · 2016Article
- Effects of ionization on stability of 1-methylcytosine - DFT and PCM studies.Journal of molecular modeling · 2016Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
The solvated electron (e(aq)⁻) is a primary intermediate after an ionization event that produces reductive DNA damage. Accurate standard redox potentials (E(o)) of nucleobases and of e(aq)⁻ determine the extent of reaction of e(aq)⁻ with nucleobases. In this work, E(o) values of e(aq)⁻ and of nucleobases have been calculated employing the accurate ab initio Gaussian 4 theory including the polarizable continuum model (PCM). The Gaussian 4-calculated E(o) of e(aq)⁻ (-2.86 V) is in excellent agreement with the experimental one (-2.87 V). The Gaussian 4-calculated E(o) of nucleobases in dimethylformamide (DMF) lie in the range (-2.36 V to -2.86 V); they are in reasonable agreement with the experimental E(o) in DMF and have a mean unsigned error (MUE) = 0.22 V. However, inclusion of specific water molecules reduces this error significantly (MUE = 0.07). With the use of a model of e(aq)⁻ nucleobase complex with six water molecules, the reaction of e(aq)⁻ with the adjacent nucleobase is investigated using approximate ab initio molecular dynamics (MD) simulations including PCM. Our MD simulations show that e(aq)⁻ transfers to uracil, thymine, cytosine, and adenine, within 10 to 120 fs and e(aq)⁻ reacts with guanine only when a water molecule forms a hydrogen bond to O6 of guanine which stabilizes the anion radical.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.