Numerical study on interactions of atmospheric plasmas and peptides by reactive molecular dynamic simulations

Experimental observations have shown that peptides are chemically modified under plasma treatment, which impacts the function and lifetime of a protein. This paper investigates the interactions of reactive oxygen species (ROS) produced in atmospheric plasmas and peptides. Results show that the reactions typically start with the H ion from the side chain of amino acids. As the reactions continue, the introduction of O atoms is the most common reaction, and the formation of double C = C bonds, detachment of carboxyl groups, and cleavage of the ring are also observed. Moreover, the degree of oxidative modification of the peptides increases with increasing doses of ROS. This study reveals the formation and breaking of chemical bonds and the generation of new reactive groups in the structure of peptides under plasma treatment, which enables us to understand the mechanisms of plasma medicine deeply. In this manuscript, we present a modeling study on the interactions of CAP and peptides by a reactive molecular dynamic simulation. The formation and breaking of chemical bonds and the generation of new reactive groups on the structure of peptides are carefully investigated upon the impact of reactive oxygen species, and the final products are given, which agree well with the experimental observation.