Cold atmospheric plasma shows a satisfactory ability to inactivate bacterial biofilms that are difficult to remove using conventional methods in some cases. However, the researches on the inactivation mechanism are not quite sufficient. Poly- β -1–6-N-acetylglucosamine (PNAG), which is one of the important components in some biofilms, was used as the research subject, and the related mechanism of action triggered by different concentrations of the OH in plasma was studied using reactive molecular dynamics simulations. The results showed that OH radicals could not only trigger the hydrogen abstraction reaction leading to cleavage of the PNAG molecular structure, but undergo an OH addition reaction with PNAG molecules. New reaction pathways appeared in the simulations as the OH concentration increased, but the reaction efficiency first increased and then decreased. The simulation study in this paper could, to some extent, help elucidate the microscopic mechanism of the intera...

中文翻译：

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血浆中OH自由基与聚β-1–6-N-乙酰氨基葡萄糖之间相互作用的分子动力学模拟

大气冷等离子体显示出令人满意的灭活细菌生物膜的能力，这些细菌生物膜在某些情况下难以使用常规方法去除。但是，关于失活机理的研究还不够。作为某些生物膜的重要成分之一的聚β-1–6-N-乙酰氨基葡萄糖（PNAG）被用作研究对象，并研究了血浆中不同浓度的OH触发的相关作用机理。使用反应性分子动力学模拟。结果表明，OH自由基不仅可以引发夺氢反应，导致PNAG分子结构断裂，而且与PNAG分子发生OH加成反应。随着OH浓度的增加，模拟中出现了新的反应途径，但反应效率先升高后降低。本文的仿真研究可以在某种程度上帮助阐明相互作用的微观机理。