Antibacterial mechanisms of lipid extraction by MXene nanosheets

Abstract MXenes, 2-dimensional metal carbides and nitrides, show antibacterial activity, though their mechanism remains unclear. Using atomistic molecular dynamics simulations, we found that the Ti-exposed, cationic surface of MXene nanosheets lower the free energy barrier (∼20 kcal/mol) for extracting phospholipids from POPE membranes. This suggests MXenes kill bacteria by disrupting membranes via lipid extraction, offering insights for designing new antibacterial nanomaterials.