Enzyme simulation and enzyme modification

This topic group research is mainly a multi-scale theoretical simulation of chemical reactions in a protein environment, and research methods include various multi-scale theoretical simulation methods, such as quantum chemical calculations, molecular dynamics, quantum mechanics - molecular mechanics, and Judith dynamic simulation. Through theoretical simulation, we hope to solve the core problems that are not easy to solve in a series of experimental means in metal enzymes, including metal enzyme catalytic mechanism, O2 and H2O2 activation process in metal enzymes, and oxygen-containing intermediate reactivity, electronic proton transfer microscopic mechanism. Based on the enzyme catalytic mechanism, we will develop a combination of the experimental projects to develop a biosynthetic response based on metal enzymes for biosynthesis for important drug intermediates and chemical intermediates.