Structural and Dynamic Properties of Lipid‐Coated Gold Nanoparticles

ABSTRACT Lipid‐coated hybrid nanoparticles represent a promising platform for biomedical applications, offering enhanced stability, biocompatibility, and functional tunability. However, the molecular‐level organization of lipids on nanoparticle surfaces remains poorly understood. Here, we employ atomistic molecular dynamics simulations to investigate the formation and evolution of lipid coatings on 5 nm gold nanoparticles. Seven types of lipids are investigated, with differing headgroup charge, tail saturation, and phase behavior, allowing systematic evaluation of structure–property relationships at the nano–bio interface. Analysis of lipid adsorption, orientation, and packing reveals that headgroup charge distribution and acyl chain composition govern coating morphology and conformational dynamics. Zwitterionic and charged lipids exhibit distinct organization patterns, influencing interfacial stability and potential biological interactions. These findings provide molecular insight into how lipid composition directs coating architecture, establishing a foundation for the rational design and future development of biomimetic nanocarriers for targeted drug delivery and antimicrobial nanomedicine applications.