Molecular dynamics simulations of the interaction between OH radicals in plasma with poly-β-1–6-N-acetylglucosamine  

作　　者：Shuhui YANG Tong ZHAO Jingxian CUI Zhiyun HAN Liang ZOU Xiaolong WANG Yuantao ZHANG 杨姝惠;赵彤;崔静娴;韩智云;邹亮;王晓龙;张远涛(School of Electrical Engineering,Shandong University,Ji'nan 250061,People's Republic of China;State Grid Shandong Electric Power Construction Company,Ji'nan 250061,People's Republic of China)

机构地区：[1]School of Electrical Engineering,Shandong University,Ji'nan 250061,People's Republic of China [2]State Grid Shandong Electric Power Construction Company,Ji'nan 250061,People's Republic of China

出　　处：《Plasma Science and Technology》2020年第12期59-69,共11页等离子体科学和技术（英文版）

基　　金：supported by National Natural Science Foundation of China(Grant No.11675095);the Fundamental Research Funds of Shandong University(Grant No.2017JC017)。

摘　　要：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 interaction between OH radicals in plasma and bacterial biofilms at the atomic level.

关 键 词：cold atmospheric plasma molecular dynamics reactive oxygen species bacterial biofilm 

分 类 号：R318[医药卫生—生物医学工程]