Study on the adsorption orientation of DNA on two-dimensional MoS2 surface via molecular dynamics simulation: A vertical orientation phenomenon

The development of two-dimensional materials rise new options on the promising application of biosensors and DNA sequencing. In particular, molybdenum disulfide (MoS2) material has become the focus of current research due to its unique properties and advantages. 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 MoS2 surface was studied by molecular dynamics (MD) simulation in this work. The simulation results showed that double-strand DNA (ds-DNA) was vertically adsorbed on the MoS2 surface through terminal bases, and the main driving forces is 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, which may be beneficial for improving the development of fast DNA sequencing technology through MoS2 nanopore in the future. Moreover, the ds-DNA structure is still stable after adsorption on the surface of MoS2. These simulation results greatly enhanced our understanding on the interaction between ds-DNA and MoS2 and may promote the promising application of MoS2 in the field of biosensor and DNA sequencing.