"Exploring Enzyme Dynamics: From Catalysis and Conformational Changes to Ligand Binding"
The central theme of our research is to advance multiscale simulation techniques for in-depth studies of enzyme mechanisms, including their catalytic processes and regulatory conformational changes. Through integration with experimental validation, we have undertaken a comprehensive exploration into the
molecular mechanisms governing various enzymes, with a primary focus on adenylate kinase and protein kinases. In this presentation, I will highlight the progress we have made in uncovering the intricate mechanisms that underlie both catalysis and conformational changes in these enzymes, as well as the
mechanistic links between these processes. Our research not only reveals the delicate interplay between ligand binding, conformational dynamics and enzyme catalysis but also sheds light on the fundamental aspects of enzyme function and design. These findings contribute to a deeper understanding of these dynamic processes and have implications for innovative drug design, particularly in the context of protein kinase-related diseases.