Navigating the landscape of enzyme design: from molecular simulations to machine learning

Global environmental issues and sustainable development call for new technologies for fine chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the alternative to the traditional organic synthesis. However, it is challenging to navigate the vast sequence space to identify those proteins with admirable biocatalytic functions. The recent development of deep-learning based structure prediction methods such as AlphaFold2 reinforced by different computational simulations or multiscale calculations has largely expanded the 3D structure databases and enabled structure-based design. While structure-based approaches shed light on site-specific enzyme engineering, they are not…

• QU
  Queen's University Belfast
• QU
  Queen's University
• CS
  China Scholarship Council
• EA
  Engineering and Physical Sciences Research Council

  Award: EP/T022175