Plasma-induced destruction of Candida albicans cell wall components: A reactive molecular dynamics simulation

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. •Cold atmospheric plasma can effectively induce the deactivation of candida albicans.•Reactive oxygen species in plasma play a key role in sterilization.•The ground state O atoms and OH radicals do great damage to chitin polymer,and show similarities in the mechanism of important chemical reaction.•Reactive oxygen species can lead to breakage of the β-1,3-glucoside bond.•H2O2 does little damage to chitin polymer and H2O does not react with it.