Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory

Khodaparast Siyahmazgi, Eshagh; Qasemnazhand, Mohammad; Marsusi, Farah

doi:10.47176/ijpr.22.4.51450

Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory

Document Type : Original Article

Authors

Eshagh Khodaparast Siyahmazgi

Mohammad Qasemnazhand

Farah Marsusi

Department of Physics, Amirkabir university of technology, Tehran‎, Iran

https://doi.org/10.47176/ijpr.22.4.51450

Abstract

Based on density functional theory (DFT) at the B3LYP level, we investigated the interaction of DNA nucleobases with carbon nano-rings in armchair and zigzag shapes. Van der Waals correction was applied to describe the long range term of bipolar interaction. Results indicate that a net electric charge was not transferred between the DNA bases and the carbon nano-rings. This indicates the interaction is of physical type. Outcomes show the following order for the strength of the interaction between the carbon nano-ring (9,9) and the four DNA nucleobases: guanine > adenine > cytosine > thymine. The corresponding order for the zigzag carbon nano-ring (15.0) is adenine ≈ guanine > cytosine > thymine, suggesting carbon nano-ring (9,9) may have a potential to specify the sequencing of DNA.

Keywords

DNA sequencing

Carbon Nano Ring

Density Functional Theory

Binding Energy

Van-Der-Waals correction

20.1001.1.16826957.1401.22.4.20.6

Subjects

Nanomaterials

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