Complete computational design of high-efficiency Kemp elimination enzymes
Until now, computationally designed enzymes exhibited low catalytic rates1, 2, 3, 4–5 and required intensive experimental optimization to reach activity levels observed in comparable natural enzymes5, 6, 7, 8–9. These results exposed limitations in design methodology and suggested critical gaps in our understanding of the fundamentals of biocatalysis10,11. We present a fully computational workflow
