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

机译：通过与单层材料相互作用的DNA纳米孔的不稳定性和易位

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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 (MoS _(2) ), and tungsten disulphide (WS _(2) ). 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, MoS _(2) , and WS _(2) nano-sheets corresponding to the perpendicular distance Δ = 20 ? 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 ?.
机译：在这项研究中，我们使用经典应用数学建模来采用6-12 Lennard-Jones潜在功能以及持续近似，以研究双链脱氧核糖核酸（DSDNA）分子和二维纳米材料之间的相互作用能量，即石墨烯（GRA），六边形氮化硼（H-BN），二硫化钼（MOS _（2））和钨二硫化物（WS _（2））。假设DSDNA分子具有纳米片表面上方的垂直距离δ，我们计算了分子相互作用能量，并确定了最小能量和δ的位置之间的关系。我们还在模拟纳米孔的圆孔存在下研究了DSDNA分子与每个纳米片的表面的相互作用。确定导致最小能量的纳米孔的半径。我们的结果表明，DSDNA分子与GRA，H-BN，MOS _（2）的吸附能量和对应于垂直距离Δ= 20的WS _（2）纳米片？分别为约70,82,28和26（Kcal mol〜（α1）），并且我们观察到DSDNA分子通过大于12.2的半径的纳米孔移动。

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