Damage of SARS‐CoV‐2 spike protein by atomic oxygen of cold atmospheric plasma: A molecular dynamics study

Recently, the cold atmospheric plasma (CAP) has demonstrated a satisfactory ability to inactivate severe acute respiratory syndrome CoV‐2 (SARS‐CoV‐2), but the microscopic inactivation mechanism is still unclear. This paper takes the interaction process between O atoms generated by plasma and the spike protein of coronavirus as the research object. It uses the reaction molecular dynamics simulation method to study the reaction mechanism of different numbers of O atoms and the spike protein molecules. The results show that the O atom triggers a chain reaction by taking away hydrogen atoms in the spike protein molecule, destroying the molecular structure of the spike protein and making it inactive. The severity of the reaction and the destruction of the spike protein molecule also increases with increasing O atom numbers. O atoms generated by plasma can destroy the structure of the new coronavirus spike protein by hydrogen ion.