ArticleJournal of chemical theory and computation2021
Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 34 citations in OpenAlex.
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- Theoretical Modeling of the Redox Thermodynamics of Nucleic Acid Building Blocks in the Condensed Phase.The journal of physical chemistry. B · 2025Article
- On the Photosensitizing Properties of Aloe-Emodin in Photodynamic Therapy: Insights from the Molecular Modeling.The journal of physical chemistry. B · 2025Article
- Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives.The journal of physical chemistry. A · 2025Article
- Ionization of DNA Nucleotides in Explicit Solution.Molecules (Basel, Switzerland) · 2025Article
- RNA-DNA Differences: Mechanisms, Oxidative Stress, Transcriptional Fidelity, and Health Implications.Antioxidants (Basel, Switzerland) · 2025Review
- Potentiality of Nucleoside as Antioxidant by Analysis on Oxidative Susceptibility, Drug Discovery, and Synthesis.Current medicinal chemistry · 2025Review
- Hole Transfer and the Resulting DNA Damage.Biomolecules · 2024Review
- Metabolic stress in space: ROS-induced mutations in mice hint at a new path to cancer.Redox biology · 2024Article
- Charge Transfer Mechanism in Guanine-Based Self-Assembled Monolayers on a Gold Surface.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Modeling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches.Journal of chemical information and modeling · 2024Article
- One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA.Biochemistry · 2023Article
- An Efficient Multilayer Approach to Model DNA-Based Nanobiosensors.The journal of physical chemistry. B · 2023Article
- PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method.Journal of chemical theory and computation · 2023Article
- Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense.International journal of molecular sciences · 2022Article
- Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study.Molecules (Basel, Switzerland) · 2022Article
- Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches.Journal of chemical information and modeling · 2022Article
- Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations.The journal of physical chemistry. B · 2022Article
- Computational Models on Pathological Redox Signalling Driven by Pregnancy: A Review.Antioxidants (Basel, Switzerland) · 2022Review
- Theoretical Modeling of Redox Potentials of Biomolecules.Molecules (Basel, Switzerland) · 2022Review
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Here, we present the theoretical-computational modeling of the oxidation properties of four DNA nucleosides and nucleotides and a set of dinucleotides in solutions. Our estimates of the vertical ionization energies and reduction potentials, close to the corresponding experimental data, show that an accurate calculation of the molecular electronic properties in solutions requires a proper treatment of the effect of the environment. In particular, we found that the effect of the environment is to stabilize the oxidized state of the nucleobases resulting in a remarkable reduction-up to 6.6 eV-of the energy with respect to the gas phase. Our estimates of the aqueous and gas-phase vertical ionization energies, in good agreement with photoelectron spectroscopy experiments, also show that the effect on the reduction potential of the phosphate group and of the additional nucleotide in dinucleotides is rather limited.
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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.