Exploring the Electronic Interactions of Adenine, Cytosine, and Guanine with Graphene: A DFT Study
Abstract: This study has provided new insights into the interaction between graphene and DNA nucleobases (adenine, cytosine, and guanine). It compares how each nucleobase interacts with graphene, examining their selectivity and binding energy. The research also explores how these interactions impact the electronic properties of graphene, showing potential applications in graphene‐based biosensors and DNA sequencing technologies. Additionally, the findings suggest potential uses in DNA sensing and the functionalization of graphene for various biomedical applications. This study employs density functional theory (DFT) methods, utilizing the B3LYP functional with the 6‐311G basis set, to explore the electronic interactions between DNA nucleobases (adenine, cytosine, and guanine) with pure graphene (Gr). We investigate various properties, including adsorption energy, HOMO‐LUMO energy levels, charge transfer mechanisms, dipole moments, energy gaps, and density of states (DOS). Our findings indicate that cytosine interacts most favorably with graphene through its oxygen site (Gr‐Cyt‐O), exhibiting the strongest adsorption. Additionally, adenine's interaction significantly enhances its electronegativity and chemical potential, particularly at the nitrogen position, while decreasing its electrophilicity. Guanine, characterized by the smallest energy gap, demonstrates the highest conductivity among the nucleobases. These results suggest that graphene possesses advantageous properties as an adsorbent for guanine, highlighting its potential applications in biosensor technology.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Exploring the Electronic Interactions of Adenine, Cytosine, and Guanine with Graphene: A DFT Study ; day:19 ; month:11 ; year:2024 ; extent:12
ChemistryOpen ; (19.11.2024) (gesamt 12)
- Creator
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Qasem, Jawaher
Lone, Baliram
- DOI
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10.1002/open.202400350
- URN
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urn:nbn:de:101:1-2411201328015.419533659078
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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02.07.2025, 11:04 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Qasem, Jawaher
- Lone, Baliram
Other Objects (12)
GC-FID determination of nucleobases guanine, adenine, cytosine, and thymine from DNA by precolumn derivatization with isobutyl chloroformate
Ionization Patterns and Chemical Reactivity of Cytosine‐Guanine Watson‐Crick Pairs
Targeting fidelity of adenine and cytosine base editors in mouse embryos
Multiplexed base editing through Cas12a variant-mediated cytosine and adenine base editors
Residue propensities, discrimination and binding site prediction of adenine and guanine phosphates
DNA methylation on C5-Cytosine and N6-Adenine in the Bursaphelenchus xylophilus genome
Proton transfer during DNA strand separation as a source of mutagenic guanine-cytosine tautomers
Graphene-Enhanced Raman Scattering from the Adenine Molecules
Evolution of complete proteomes: guanine-cytosine pressure, phylogeny and environmental influences blend the proteomic architecture
Comprehensive evaluation and prediction of editing outcomes for near-PAMless adenine and cytosine base editors
Adenine as a halogen bond acceptor: a combined experimental and DFT study
Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization
GC-FID determination of nucleobases guanine, adenine, cytosine, and thymine from DNA by precolumn derivatization with isobutyl chloroformate
Ionization Patterns and Chemical Reactivity of Cytosine‐Guanine Watson‐Crick Pairs
Targeting fidelity of adenine and cytosine base editors in mouse embryos
Multiplexed base editing through Cas12a variant-mediated cytosine and adenine base editors
Residue propensities, discrimination and binding site prediction of adenine and guanine phosphates
DNA methylation on C5-Cytosine and N6-Adenine in the Bursaphelenchus xylophilus genome
Proton transfer during DNA strand separation as a source of mutagenic guanine-cytosine tautomers
Graphene-Enhanced Raman Scattering from the Adenine Molecules
Evolution of complete proteomes: guanine-cytosine pressure, phylogeny and environmental influences blend the proteomic architecture
Comprehensive evaluation and prediction of editing outcomes for near-PAMless adenine and cytosine base editors
Adenine as a halogen bond acceptor: a combined experimental and DFT study
Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization
GC-FID determination of nucleobases guanine, adenine, cytosine, and thymine from DNA by precolumn derivatization with isobutyl chloroformate
Ionization Patterns and Chemical Reactivity of Cytosine‐Guanine Watson‐Crick Pairs
Targeting fidelity of adenine and cytosine base editors in mouse embryos
Multiplexed base editing through Cas12a variant-mediated cytosine and adenine base editors
Residue propensities, discrimination and binding site prediction of adenine and guanine phosphates
DNA methylation on C5-Cytosine and N6-Adenine in the Bursaphelenchus xylophilus genome
Proton transfer during DNA strand separation as a source of mutagenic guanine-cytosine tautomers
Graphene-Enhanced Raman Scattering from the Adenine Molecules
Evolution of complete proteomes: guanine-cytosine pressure, phylogeny and environmental influences blend the proteomic architecture
Comprehensive evaluation and prediction of editing outcomes for near-PAMless adenine and cytosine base editors
Adenine as a halogen bond acceptor: a combined experimental and DFT study