Self-assembled peptide hydrogel is a promising biomaterial and has been widely applied in many fields. As a typical self-assembly material, peptide hydrogel exhibits properties different from traditional polymer hydrogel, and has unique features in molecular design, structural elements of hydrogel, and control strategies. With the desire to apply the principles of self-assembly to the design and prediction of peptide hydrogels, there has more and more emphasis on understanding the driving forces and microscopic behaviors involved in the self-assembly process. Computational methods have played an increasingly important role in recent research in helping to reveal the relationship between molecular chemical structure and self-assembly processes as well as assembled morphologies, thus determining the ability of supramolecular gelation. This review aims to summarize the application of computational tools to obtain a better fundamental understanding of the multi-scale structural details of self-assembled peptide hydrogels and to predict the gelation behavior of supramolecular nanofibers. It is expected that researchers will consider using these computational tools when investigating and designing novel peptide hydrogel materials.

自组装肽水凝胶是一种很有前途的生物材料，已广泛应用于许多领域。作为一种典型的自组装材料，肽水凝胶表现出不同于传统聚合物水凝胶的特性，在分子设计、水凝胶结构元素和控制策略等方面具有独特的特点。随着希望将自组装原理应用于肽水凝胶的设计和预测，人们越来越重视了解自组装过程中涉及的驱动力和微观行为。计算方法在最近的研究中发挥着越来越重要的作用，有助于揭示分子化学结构与自组装过程以及组装形态之间的关系，从而确定超分子凝胶的能力。本综述旨在总结计算工具的应用，以更好地了解自组装肽水凝胶的多尺度结构细节，并预测超分子纳米纤维的凝胶行为。预计研究人员在研究和设计新型肽水凝胶材料时会考虑使用这些计算工具。