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Cold atmospheric plasma (CAP), due to its “selective” anti-cancer effect, is considered to be a highly promising cancer treatment method. However, the physical theoretical explanation about the effect and the microscopic interactive mechanisms between CAP and tumors are still lacking. In this work, the CAP-induced electric field-caused electroporation (EP) processes of the cell membrane are modeled based on molecular dynamics. Additionally, the umbrella sampling method was carried out to compute the free energy profile of the intracellular permeation processes of the reactive oxygen species (ROS) through EP-formed pore-like structures at different EP stages. Comparative results showed that: 1) Cancer cell membranes with lower cholesterol components showed lower EP-generation threshold and faster EP-formation; 2) Lower free-energy barrier and earlier occurrence of free-energy barrier reduction are shown in all EP stages in cancer cell membrane. The Above results explain the difference between cancer cells and normal cells when affected by CAP. Our work thoroughly explores the formation of CAP-induced EP and the transport of ROS through EP-formed pore-like structures, which contributes to a more lucid understanding of the microscopic mechanisms of the “selective” anti-cancer effect of CAP. And provides crucial references for the development of CAP-based cancer treatment methodologies, technologies, and devices, thereby facilitating the translation of CAP into clinical applications.
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Keywords:
- Cold Atmospheric Plasma /
- Electric Field /
- Cell Membrane Electroporation /
- Molecular Dynamics
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