Complete computational design of high-efficiency Kemp elimination enzymes
Briefly

Complete computational design of high-efficiency Kemp elimination enzymes
""The study presents a fully computational workflow that designs efficient enzymes in TIM-barrel folds, significantly improving efficiency without needing extensive experimental optimization.""
""Three Kemp eliminase designs achieved efficiencies over 2,000 M-1 s-1, with the most efficient demonstrating catalytic efficiency of 12,700 M-1 s-1 and stability over 85C.""
This article outlines a comprehensive computational workflow for designing high-efficiency enzymes in TIM-barrel folds, overcoming traditional limitations found in enzyme design. Despite challenges in past designs, the new methodology resulted in breakthroughs with Kemp eliminases, achieving unprecedented efficiencies exceeding 2,000 M-1 s-1, with the peak design showcasing 12,700 M-1 s-1 catalytic activity and exceptional stability beyond 85°C. The study emphasizes the potential of computational approaches to generate efficient enzymes that compete with natural variants, challenging established assumptions about enzyme design and functionality.
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