Data-Driven Evolutionary Design of Multienzyme-like Nanozymes

• DOI: 10.1021/jacs.3c13588
• Publication Date: 2024-03-06T13:41:33Z
• Authors: Yujie Jiang; Zibei Chen; Ning Sui; Zhiling Zhu
• Keywords: Evolution, Molecular; Biological Evolution; Catalysis; Nanostructures

Multienzyme-like nanozymes are nanomaterials with multiple enzyme-like activities and the focus of nanozyme research owing to their ability facilitate cascaded reactions, leverage synergistic effects, exhibit environmentally responsive selectivity. However, multienzyme-like varying under different conditions, making them difficult precisely regulate according design requirements. Moreover, individual activity in a may accelerate, compete, or antagonize each other, rendering overall complex interplay these factors rather than simple sum single activity. A theoretically guided strategy is highly desired accelerate nanozymes. Herein, information was collected from 4159 publications build database covering element type, ratio, chemical valence, shape, pH, etc. Based on clustering correlation coefficients information, material features distinct classifications were reorganized generate compositional for advanced methods developed, including quantum mechanics/molecular mechanics method analyzing surface adsorption binding energies substrates, transition states, products reaction pathways, along machine learning algorithms identify optimal pathway, aid evolutionary This approach culminated creating CuMnCo7O12, active nanozyme. process named genetic-like because it resembles biological genetic evolution nature offers feasible protocol theoretical foundation constructing