The emergence of MoS₂ nanopores has provided a new avenue for high performance DNA sequencing, which is critical for modern chemical/biological research and applications. Herein, molecular dynamics simulations were performed to design a conceptual device to sequence DNA with MoS₂ nanopores of different structures (e.g., pore rim contained Mo atoms only, S atoms only, or both Mo and S atoms), where various unfolded single-stranded DNAs (ssDNAs) translocated through the nanopores driven by transmembrane bias; the sequence content was identified by the associating ionic current. All ssDNAs adsorbed onto the MoS₂ surface and translocated through the nanopores by transmembrane electric field in a stepwise manner, where the pause between two permeation events was long enough for the DNA fragments in the nanopore to produce well-defined ionic blockage current to deduce the DNA’sbase sequence. The transmembrane bias and DNA-MoS₂ interaction could regulate the speed of the translocation process. Furthermore, the structure (atom constitution of the nanopore rim) of the nanopore considerably regulated both the translocate process and the ionic current. Thus, MoS2 nanopores could be employed to sequence DNA with the flexibility to regulate the translocation process and ionic current to yield the optimal sequencing performance.

MoS ₂纳米孔的出现为高性能DNA测序提供了新途径，这对现代化学/生物学研究和应用至关重要。本文中，进行了分子动力学模拟，以设计一种概念装置，对具有不同结构的MoS ₂纳米孔的DNA进行测序（例如，孔边缘仅包含Mo原子，仅包含S原子或同时包含Mo和S原子），其中各种未折叠的单链DNA（ssDNAs）在跨膜偏压的驱动下通过纳米孔易位；通过缔合离子电流鉴定序列内容。所有吸附在MoS ₂上的ssDNA通过跨膜电场逐步迁移到纳米孔表面，并通过纳米孔进行移位，两次渗透事件之间的停顿时间足够长，足以使纳米孔中的DNA片段产生明确的离子阻断电流，从而推断出DNA的碱基序列。跨膜偏压和DNA-MoS ₂相互作用可以调节转运过程的速度。此外，纳米孔的结构（纳米孔边缘的原子构成）极大地调节了易位过程和离子电流。因此，可以使用MoS2纳米孔对DNA进行测序，并具有调节转运过程和离子电流的灵活性，以产生最佳的测序性能。