Our latest review on advancements in enzyme design using simulations and ML was published in Chemical Society Reviews

Delighted that our review on “Navigating the Landscape of Enzyme Design: From Molecular Simulations to Machine Learning” is published online in Chemical Society Reviews.  10.1039/D4CS00196F 

We reviewed the-state-of-the-art molecular simulation and machine learning approaches in rational design of enzyme biocatalysts. Integrating machine learning into traditional computational modeling would accelerate the discovery of promising enzymes with admirable biocatalytic functions for fine chemical biosynthesis or waste valorization, emerging as the new technologies to tackle pressing environmental issues and low carbon development.