Nanoparticles (NPs), owing to their ultrasmall size, have been extensively researched for potential applications in biomedicine. During their delivery and functionalization within the organism, they frequently interact with cells. The resulting nano-bio interfaces between the NPs and cell membrane play an important role in dominating the physiological effects of NPs. Therefore, understanding how the properties of NPs affect their nano-bio interface interactions with the cell membrane is important. Compared to experimental and theoretical analyses, simulations can provide atomic-level accuracy regarding dynamic changes in structure, which can reveal the mechanisms of nano-bio interface interactions for feasible modulation. Thus, we reviewed the current advances in nano-bio interfaces from the perspective of simulations. This study will determine how the properties of NPs affect their interactions with cell membranes to provide insights for the design of NPs and summarize their corresponding biomedical applications.

纳米颗粒（NPs）由于其超小尺寸，已被广泛研究用于生物医学的潜在应用。在生物体内的递送和功能化过程中，它们经常与细胞相互作用。由此产生的纳米颗粒和细胞膜之间的纳米生物界面在支配纳米颗粒的生理作用方面起着重要作用。因此，了解 NPs 的特性如何影响它们与细胞膜的纳米生物界面相互作用很重要。与实验和理论分析相比，模拟可以提供关于结构动态变化的原子级精度，这可以揭示纳米生物界面相互作用的机制，以实现可行的调制。因此，我们从模拟的角度回顾了纳米生物界面的当前进展。