Abbie Lear

The paper trains an ML/MM model to accurately predict reaction barriers in Kemp elimination, capturing experimental differences between designed and evolved enzymes.

This study shows directed evolution improves a designed enzyme by enhancing its transition-state-like conformation, reducing reaction barriers through desolvation and electric field organization.

AI.zymes improves enzyme design by integrating multiple algorithms in an evolutionary framework, enhancing catalytic activity through iterative selection and design.