Computational Study on the Interaction and Moving of ssDNA through Nanosheets

Crystals

Mansoor H. Alshehri¹ 

[1] Department of Mathematics, College of Science, King Saud University, Riyadh 11451, Saudi Arabia;

关键词: ssDNA molecule;    graphene;    boron nitride sheet;    mathematical modelling;    continues approach;    Lennard–Jones potential;   

DOI  :  10.3390/cryst11091019

来源: DOAJ

【 摘 要 】

The adsorption characteristics and moving through nanopores of a single-stranded deoxyribonucleic acid (ssDNA) molecule on monolayers, such ashexagonal boron nitride and graphene nanosheets, were studied using the continuous approach with the 6–12 Lennard–Jones potential function. The ssDNA molecule is assumed to be at a distance l above the sheet, and the relation between the minimum energy location and the perpendicular distance of the ssDNA molecule from the nanosheet surface is found. In addition, by assuming that there is a hole in the surface of the nanosheet as a pore, the interaction energies for the ssDNA molecule moving through the pore in the surface of the nanosheet (used to calculate the radius p of the hole) are obtained, which provides the minimum energies. Furthermore, a comparative study with graphene was performed in order to compare with hexagonal boron nitride nanosheets. Our results indicate that the binding energies of the ssDNA onto graphene and hexagonal boron nitride nanosheets are approximately 15.488 and 17.582 (kcal/mol), corresponding to perpendicular distances of $l=20.271$ and $l=20.231$ Å, respectively. In addition, we observe that the ssDNA molecule passes through graphene and hexagonal boron nitride nanopores when the gap radius $p>7.5$ Å. Our results provide critical insights to understand and develop the interactions and translocation of DNA molecules with and through nanosheets.

【 授权许可】

Unknown