计算模拟在蛋白组装研究中的应用

Protein assembly technology has developed rapidly and is widely used in biocatalysis, biosensors, and drug release. It has become an important part of bioengineering. Due to the complexity of protein-protein interactions and insufficient understanding of protein folding and molecular recognition, designing complex protein assemblies is very challenging. With the continuous development of computer technology and molecular simulation, researchers have gradually realized the precise design of protein assemblies with atomic-and molecular-level accuracy, predicted the structure of protein assemblies, and further designed catalytic sites on protein assemblies to obtain artificial biocatalysis of assembled enzymes. In recent years, artificial intelligence technologies such as machine learning have also been applied to protein assembly design, contributing to the development of protein assembly research. Here, the research progress of computational simulation technology in design of protein assembly, prediction of assembly structure, and catalytic site design and its application in new enzyme design, drug release, biosensor and other areas are reviewed, in order to guide the design and optimization of protein assembly for more different application fields through basic theoretical research.