Starting from utilizing and simulating the relationship between the structure and function of natural metalloenzymes, we design a simulated biological system or directly introduce natural "ligands" such as protein and nucleic acid into the biological system to study the catalytic atom or electron transfer reaction, so as to further inspire and promote people to explore the interaction between metals and biomacromolecules, understand the role of metals in the life process, and lay a solid foundation for promoting the development of metal-containing inorganic drugs.