The three-dimensional structures of proteins are important information for understanding the molecular function of proteins in the field of glycoscience. The targets of structural analysis vary, including enzymes involved in the synthesis and degradation of glycans, as well as proteins involved in the binding and transport of glycans. Many candidate genes presumed to be glycosyltransferases and glycosidases are found in various genomes. Still, the details of enzyme functions (e.g. substrates and products) cannot be inferred from their amino acid sequences alone. In this case, three-dimensional structural information may provide important clues for predicting function. AI-based three-dimensional protein structure prediction, such as AlphaFold, is useful for this purpose. In addition, due to the acceleration of computers and the development of programs, computational simulation for analyzing the dynamic properties of protein and glycan structures has become an indispensable tool. It is also effective to combine this with experimental data obtained from NMR, etc.