Functionalised nanoparticles for biomedical applications represents an incredibly exciting and rapidly growing field of research. Considering the complexity of the nano–bio interface, an important question is to what extent can theory and simulations be used to study these systems in a realistic, meaningful way. In this review, we will argue for a positive answer to this question. Approaching the issue from a “Soft Matter” perspective, we will consider those properties of functionalised nanoparticles that can be captured within a classical description. We will thus not concentrate on optical and electronic properties, but rather on the way nanoparticles’ interactions with the biological environment can be tuned by functionalising their surface and exploited in different contexts relevant to applications. In particular, we wish to provide a critical overview of theoretical and computational coarse-grained models, developed to describe these interactions and present to the readers some of the latest results in this fascinating area of research.

用于生物医学应用的功能化纳米粒子代表了令人难以置信的令人兴奋且迅速发展的研究领域。考虑到纳米生物界面的复杂性，一个重要的问题是，理论和模拟可以在多大程度上以现实，有意义的方式研究这些系统。在这篇评论中，我们将为这个问题争取一个积极的答案。从“软物质”的角度探讨该问题，我们将考虑可以在经典描述中捕获的功能化纳米颗粒的那些特性。因此，我们将不专注于光学和电子特性，而是关注可以通过功能化纳米粒子的表面来调整纳米粒子与生物环境的相互作用，并在与应用相关的不同环境中利用纳米粒子与生物环境的相互作用的方式。尤其是，