Progress in the Computer‐Aided Analysis in Multiple Aspects of Nanocatalysis Research

Abstract Making the utmost of the differences and advantages of multiple disciplines, interdisciplinary integration breaks the science boundaries and accelerates the progress in mutual quests. As an organic connection of material science, enzymology, and biomedicine, nanozyme‐related research is further supported by computer technology, which injects in new vitality, and contributes to in‐depth understanding, unprecedented insights, and broadened application possibilities. Utilizing computer‐aided first‐principles method, high‐speed and high‐throughput mathematic, physic, and chemic models are introduced to perform atomic‐level kinetic analysis for nanocatalytic reaction process, and theoretically illustrate the underlying nanozymetic mechanism and structure‐function relationship. On this basis, nanozymes with desirable properties can be designed and demand‐oriented synthesized without repeated trial‐and‐error experiments. Besides that, computational analysis and device also play an indispensable role in nanozyme‐based detecting methods to realize automatic readouts with improved accuracy and reproducibility. Here, this work focuses on the crossing of nanocatalysis research and computational technology, to inspire the research in computer‐aided analysis in nanozyme field to a greater extent.