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Since the structure of enzymes determines their function, elucidating the structure of enzymes lays a solid foundation for deciphering their catalytic mechanism and enabling rational design. The development of artificial intelligence (AI) has sparked a technological revolution, infusing new vitality into theoretical studies of enzymology and the advancement of enzyme engineering techniques. This Review outlines the development process and main methods of AI applied in the structural elucidation and functional prediction of enzymes. Furthermore, it emphasizes AI-based rational design of enzymes and provides a detailed exposition of representative AI algorithms and case studies. With the support of AI technology, the comprehension of enzyme structure and function and their relationship will become deeper and more efficient, thereby promoting the widespread application of enzyme engineering in various fields.
Wang et al. (Tue,) studied this question.