Cold atmospheric plasma (CAP) has attracted significant attention and has been widely used to inactivate pathogens based on its excellent effect; however, the mechanisms underlying the interactions between plasma-generated species and organisms have not yet been fully elucidated. In this paper, the interactions of reactive oxygen plasma species (O, OH and H₂O₂) with chitin polymer (the skeletal component of the Candida albicans cell wall) were investigated by means of reactive molecular dynamics simulations from a microscopic point of view. Our simulations show that O and OH species can break important structural bonds (e.g., N–H bonds, O–H bonds and C–H bonds) of chitin. This is followed by a cascade of bond cleavage and double bond formation events. This simulation study aimed to improve the understanding of the micromechanism of plasma-inactivated Candida albicans at the atomic level.

冷大气等离子体（CAP）引起了人们的极大关注，并以其优异的效果被广泛用于灭活病原体；然而，等离子体产生的物种与生物体之间相互作用的潜在机制尚未完全阐明。在本文中，活性氧等离子体物质（O、OH 和 H ₂ O ₂）与几丁质聚合物（白色念珠菌的骨架成分）的相互作用细胞壁）通过反应性分子动力学模拟从微观角度进行了研究。我们的模拟表明，O 和 OH 物质可以破坏几丁质的重要结构键（例如 N-H 键、O-H 键和 C-H 键）。随后是一系列的键断裂和双键形成事件。该模拟研究旨在提高对等离子体灭活白色念珠菌在原子水平上的微观机制的理解。