Theoretical investigation on the adsorption orientation of DNA on two-dimensional MoSe2

Abstract

The development of two-dimensional (2D) materials rise new options on the promising application of biosensors and DNA sequencing. Recently, 2D molybdenum disulfide (MoSe2) material has been successfully fabricated and shows the unique excellent properties. An in-depth understanding of the interfacial interaction between materials and biomolecules is critical in biomedical field. Therefore, the directional selection of double-stranded DNA (ds-DNA) on the MoSe2 surface was studied by molecular dynamics (MD) simulation in this work. The simulation results showed that the vertical adsorption of double-strand DNA (ds-DNA) on the MoSe2 surface is favored through terminal bases. With the analysis of interaction energy, the main driving forces to absorb DNA on MoSe2 is attributed to van der Waals force. In addition, our results indicate that the length and base sequence of ds-DNA are independent of its selection of vertically adsorbed orientation, and the ds-DNA structure is still stable after adsorption on the surface of MoSe2. These simulation results greatly enhanced our understanding on the interaction between ds-DNA and MoSe2, which may be beneficial for improving the development of fast DNA sequencing technology through MoSe2 nanopore in the future.