Antibacterial Behaviors of Escherichia Coli Promoted by the Addition of Zinc Oxide Nanoparticles: A ReaxFF Molecular Dynamics Study

The use of zinc oxide nanoparticles (ZnO NPs), biologically safe and compatible, has attracted a great amount of attention in the community of biotechnology due to their ability to act as antibacterial biomaterials. For example, ZnO NPs could interact with a single cluster of bacteria like Escherichia coli (E. coli) which prevents an aggregation of E. coli clusters. While many studies showed the antibacterial behavior of the ZnO NPs experimentally, an atomic level understanding of bioactivities of the ZnO NPs is missing. Here, we perform reactive molecular dynamics (RMD) simulations to clarify reaction processes of ZnO NPs and E. coli, at a molecular level. Our RMD results reveal that the addition of ZnO NPs could successfully delay the growth of E. coli clusters. More importantly, our work identified key reaction pathways for the antibacterial behaviors of ZnO NPs. As such, Our work will help guide the development of ZnO NPs-based medical solutions for a wide range of biological applications.