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Frontiers of Chemical Science and Engineering >> 2021, Volume 15, Issue 4 doi: 10.1007/s11705-020-2004-z

Molecular dynamics simulation on DNA translocating through MoS

. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China.. School of Chemistry and Chemical Engineering, Hubei University, Wuhan 430062, China.. School of Materials Science and Hydrogen Energy, Foshan University, Foshan 528231, China

Received: 2020-08-25 Accepted: 2021-01-18 Available online: 2021-01-18

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Abstract

The emergence of MoS 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 MoS 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 MoS 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’s base sequence. The transmembrane bias and DNA-MoS 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, MoS nanopores could be employed to sequence DNA with the flexibility to regulate the translocation process and ionic current to yield the optimal sequencing performance.

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