Instability and translocation through nanopores of DNA interacting with single-layer materials

Mansoor H Alshehri; Faisal Z Duraihem; Mohammed A Aba Oud

doi:10.1039/d0ra06359b

Instability and translocation through nanopores of DNA interacting with single-layer materials

RSC Adv. 2020 Oct 7;10(61):36962-36970. doi: 10.1039/d0ra06359b.

Authors

Mansoor H Alshehri¹, Faisal Z Duraihem¹, Mohammed A Aba Oud²

Affiliations

¹ Department of Mathematics, College of Science, King Saud University Riyadh-11451 Saudi Arabia mhalshehri@ksu.edu.sa.
² Department of Mathematics and Statistics, Al Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh Kingdom of Saudi Arabia.

Abstract

In this study, we use classical applied mathematical modelling to employ the 6-12 Lennard-Jones potential function along with the continuous approximation to investigate the interaction energies between a double-stranded deoxyribonucleic acid (dsDNA) molecule and two-dimensional nanomaterials, namely graphene (GRA), hexagonal boron nitride (h-BN), molybdenum disulphide (MoS₂), and tungsten disulphide (WS₂). Assuming that the dsDNA molecule has a perpendicular distance Δ above the nano-sheet surface, we calculated the molecular interaction energy and determined the relation between the location of the minimum energy and Δ. We also investigated the interaction of a dsDNA molecule with the surface of each nano-sheet in the presence of a circular hole simulating a nanopore. The radius of the nanopore that results in the minimum energy was determined. Our results show that the adsorption energies of the dsDNA molecule with GRA, h-BN, MoS₂, and WS₂ nano-sheets corresponding to the perpendicular distance Δ = 20 Å are approximately 70, 82, 28, and 26 (kcal mol^-1), respectively, and we observed that the dsDNA molecule moves through nanopores of radii greater than 12.2 Å.