Repository of Research and Investigative Information

Repository of Research and Investigative Information

Hormozgan University of Medical Sciences

DNA nucleobase interaction with graphene like BC<inf>3</inf> nano-sheet based on density functional theory calculations

(2015) DNA nucleobase interaction with graphene like BC<inf>3</inf> nano-sheet based on density functional theory calculations. Thin Solid Films.

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Official URL: https://www.scopus.com/inward/record.uri?eid=2-s2....

Abstract

We report the interaction of various nucleobases (guanine (G), adenine (A), thymine (T) and cytosine (C)) with a graphene-like BC<inf>3</inf> nanosheet using dispersion corrected B3LYP level of theory. It was found that simultaneous contribution of dispersive forces and covalent bonds provides the stability of the bioconjugated complexes. Adenine has the maximum adsorption energy in both of gas and water phases; and the sequence of the adsorption strength without including the solvation effects decreases in the order A > T > C > G. The inclusion of solvation energy changes the order of binding preference to be A > C > T > G. © 2015 Elsevier B.V.

Item Type: Article
Additional Information: cited By 12
Keywords: Carbon; DNA; Graphene; Nanosheets; Nanostructures; Nucleic acids; Solvation, Adsorption energies; Adsorption strength; Bio-conjugated; Carbon compounds; Dispersive forces; Graphene likes; Solvation effect; Solvation energy, Density functional theory
Subjects: QU Biochemistry. Cell Biology and Genetics > QU 300-560 Cell Biology and Genetics
Divisions: Research Vice-Chancellor Department > Infectious and Tropical Diseases Research Center
Depositing User: مهندس هدی فهیم پور
URI: http://eprints.hums.ac.ir/id/eprint/4343

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