Abstract
Nanomaterials such as nanoparticles exhibit remarkable antimicrobial activities. Nanoparticles directly disturb the cell membrane or cytoplasmic proteins because they pass through the cell wall. Nanoporous Au (NPG) is another antimicrobial nanomaterial, which cannot pass through the cell wall of bacteria but can still kill bacteria, utilising interactions between the surface of NPG and cell wall of bacteria. The origins of antimicrobial activities without direct interactions are unknown. It is necessary to elucidate these mechanisms to ensure safe usage. Here we show that the antimicrobial mechanism of NPG consists of two interactions: between the surface of NPG and cell wall, and between the cell wall and cell membrane. Fluorescent experiments showed that the cell wall was negatively hyperpolarised by NPG, and molecular dynamics simulations and first-principles calculations suggested that the hyperpolarisation of the cell wall leads to delicate structural changes in the membrane proteins, rendering them bactericidal. Thus, the hyperpolarisation induced by NPG plays a critical role in both interactions. The combination of molecular dynamics simulations and first-principles calculations allows a deeper understanding of the interactions between metallic surfaces and biomolecules, because charge transfer and exchange interactions are calculated exactly.