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BP: Fachverband Biologische Physik

BP 14: Poster Session I

BP 14.6: Poster

Dienstag, 18. März 2025, 10:00–12:30, P3

Comparing graphene and 2D MoS₂ nanopores for protein translocation and detection — •Peijia Wei, Mayukh Kansari, and Maria Fyta — Computational Biotechnology, RWTH Aachen University, Worringerweg 3, 52074 Aachen, Germany

Nanopores, nanometer-scale openings in materials, have shown their strong potential in realizing ultra-fast, cost-effective, and real-time next-generation sequencing technology. These nanopores can electrophoretically drive charged biomolecules and detect these. Using computer simulations, we compare two-dimensional nanopores, namely graphene and MoS₂, to evaluate their effectiveness in protein detection. We modulate protein translocation and dynamics by adjusting the type and concentration of the surrounding solvent, using a typical monovalent salt solution and a molecular solution. Utilizing atomistic simulations, we assess the efficiency of both nanopores in threading proteins, based on measurable ionic current signals. Our results show that graphene nanopores strongly interact with proteins, hindering translocation under physiological conditions. This issue is addressed by introducing a denaturant, which creates a hydrophilic-cationic layer on the pore surface, facilitating the linearized threading of proteins. In contrast, MoS₂ nanopores facilitate protein passage even in physiological solutions, offering an alternative approach to controlling translocation speed. We analyze the two nanopore materials based on molecular interactions among the material, protein, and solvent, emphasizing their impact on protein dynamics and ionic signal enhancement for efficient 2D nanopore protein detection.

Keywords: Molecular Dynamics simulation; Solid-state nanopore; Protein detection