Biosensor Properties of DA-DA Dinucleotide in the Presence of DI-L-Lysine and Single Carbon Nanotubes: Molecular Dynamics Simulation and Density Functional Theory Approach

Abstract

In this work, the biosensor behavior of the DA-DA dinucleotide (DA2N) in the presence of DL-lysine (DLL) and three different single carbon nanotubes (SWNT), i.e., (5-5), (6-6), and (7-7), is studied by molecular dynamics (MD) simulation and density functional theory (DFT) approaches. The MD simulation of the system of DA2N with DLL and various nanotubes was performed. The obtained results for the RMSD values reveal that the simulated systems are in the equilibrium. The single point energy calculations of the DA2N structure in various simulations are performed. The HOMO-LUMO gap and their corresponding orbitals are obtained for DA2N. The results indicate that the adenine ring is responsible for the charge transfer in DA2N. The calculated Fukui indices show that the nitrogen atom of the five-membered adenine ring plays a more active role in the DA2N reactivity.