This article highlights advancements in computational chemistry led by Professor Sijia Dong, which promise to transform traditional chemical synthesis methods. Dong’s team utilizes physics-based simulations, AI, and quantum computing to design new catalysts and enzymes, particularly for light-driven chemical reactions. Their approach enables the creation of energy-efficient “photoenzymes” by engineering charge transfer processes within enzymes, which respond to specific wavelengths of light. This computational method could replace costly experimental techniques like directed evolution, offering a more targeted approach to enzyme design. Dong envisions this framework as a powerful tool for pharmaceutical companies seeking low-cost, scalable synthesis techniques, and anticipates that these innovations in computational protein design could redefine the field.
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