In this work we perform large scale dissipative particle dynamics (DPD) simulations to study the interaction between nanoparticles (NPs) and vesicles, and discuss their potential implications for NP–cell interactions. First, we determine the different pathways of NP internalization and their dependence on NP size, NP concentration, vesicle excess area, and NP–vesicle attraction. In particular, we identify three pathways for spontaneous NP penetration, which are here called the cooperative chain-like penetration, direct penetration and inverted micelle-like penetration, and investigate how different factors affect the penetration processes. Then, we demonstrate that adsorption of NPs often induces NP clustering on the outer and/or inner surfaces of vesicles, leading to different vesicle responses, including the change of vesicle morphology, formation of protuberance, and vesicle rupture.
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