Outside Front Cover: Plasma Process. Polym. 3/2023

Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning

“…Investigations have been performed to investigate the oxidation of CAP in the case of lipids, DNA, and proteins. [33][34][35][36][37][38][39][40][41][42] As the most abundant compound and the main undertaker of living organisms, proteins also dominate biological functions from the perspective of molecular biology. Learning about the interaction of RONS with proteins is necessary to deeply understand plasma biological mechanisms.…”

“…Several simulation methods have been employed in the area of plasma medicine at the atomic or molecular scale, such as quantum mechanical calculation, density functional theory method, and molecular dynamics (MD) simulation. [41,42,46,47] As one of the most popular methods of MD simulation, the reactive MD simulation can expose the processes of chemical bonds breaking and reforming. In this study, the reactive MD simulation is applied to explore the interaction process between active radicals and amino acids, while the drawbacks of low computational efficiency and huge simulation time consumption of reactive MD simulation have gradually emerged.…”