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• W3000590344 endingPage "404" @default.
• W3000590344 startingPage "387" @default.
• W3000590344 abstract "A quantum chemical investigation is performed to understand the adsorption behaviour of DNA/RNA base pairs onto the defective (Di-Vacancy (DV) and Stone-Wales (SW)), boron (B) and silicon (Si) defect-dopant graphene (B-DV, Si-DV, B-SW, and Si-SW) sheets using density functional theory (DFT). The stability of DNA/RNA base pairs on the Si-SW sheet is found to be −80.59 kcal/mol (G-C), −70.21 kcal/mol (A-T), and −69.78 kcal/mol (A-U). The quantum theory of atoms in molecule (QTAIM) analysis concluded that the interaction of DNA/RNA base pair on Si-SW sheet has partially electrostatic and partially covalent (Si⋯N) characters. The natural bond orbital analysis (NBO), electron density difference map (EDDM), and natural population analysis (NPA) are revealed that the charge has been transferred from DNA/RNA base pair to defective and defective-dopant graphene sheet. From the time-dependent density functional theory (TD-DFT), a strong redshift is observed at 482 nm for GC-Si-SW, 494 nm for AT-Si-SW, and 497 nm for AU-Si-SW. Hence, the substantial variations in the HOMO-LUMO gap (∆EHL) and UV spectra of Si-SW sheet after the adsorption of DNA/RNA base pair can be beneficially exploited to design a new bio-sensor or DNA/RNA sequencing devices." @default.
• W3000590344 created "2020-01-23" @default.
• W3000590344 creator A5015881811 @default.
• W3000590344 creator A5059438614 @default.
• W3000590344 creator A5081267420 @default.
• W3000590344 creator A5082533913 @default.
• W3000590344 date "2020-03-01" @default.
• W3000590344 modified "2023-10-12" @default.
• W3000590344 title "Exploring the nature of interaction and stability between DNA/RNA base pairs and defective & defect-dopant graphene sheets. A possible insights on DNA/RNA sequencing" @default.
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• W3000590344 doi "https://doi.org/10.1016/j.ijbiomac.2020.01.001" @default.
• W3000590344 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31917208" @default.
• W3000590344 hasPublicationYear "2020" @default.
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