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Enzymatic catalysis mechanism,which is the central to understand the biogenesis and diversity of natural products,would shed bright light on the rational drug design and protein engineering.The biosynthetic mechanism of the Lanosterol catalyzed by oxidosqualene cyclase (OSC) has stimulated the interest of chemists and biologists over half a century.Herein,the state-of-the-art two-dimension QM(DFT)/MM MD multiscale simulations have been employed to illuminate the complex cyclization mechanism in OSC[1].