肽作为重要的生理活性物质一直受到相关领域的广泛关注。近年来,由于肽在细胞信号转导中所扮演的中心角色以及作为生物药物靶向蛋白质相互作用网络等特殊性质的发现,再次唤起了人们对肽的浓厚兴趣。与之相伴的是,肽的理论和计算研究工作快速增长,并取得了长足进展。本文以“计算肽学”为主题系统概括了该领域的研究范畴和研究特点,并分别从肽的数据库构建、功能活性预测、分子对接、动力学模拟、结构数据分析、分子设计修饰以及系统生物学行为等几方面分类介绍了计算肽学的主要研究方向和当前发展状况。重点在于探讨采用计算化学和生物信息学方法剖析肽与蛋白质识别和相互作用的分子机制和理化基础,进而为肽类药物设计提供理论指导。此外,本文还提出了计算肽学在肽类纳米材料及生物表面活性剂等领域的潜在应用前景。 Peptides, as important physiologically active substances, have long been of interest in the relevant field. In recent years, there has been aroused great interest in peptides due to the discovery of the central role of peptides in cell signaling as well as the special properties of biopharmaceutical targeting protein-protein interaction networks. Concomitantly, the theoretical and computational work on peptides has grown rapidly and has made great strides. In this paper, we mainly summarize the research scope and research characteristics in this field with the theme of “Calculating Peptide”, and from the peptide database construction, functional activity prediction, molecular docking, kinetic simulation, structural data analysis, molecular design modification and Biological behavior and other aspects of taxonomy introduced the main research directions and the current development of peptide research. The emphasis is to explore the molecular mechanism and physical and chemical basis for the analysis of peptide-protein recognition and interaction using computational chemistry and bioinformatics to provide theoretical guidance for peptide drug design. In addition, this paper also proposed the potential application of peptides in the field of peptide nanomaterials and biological surfactants.