H. Adrian Bunzel

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.

This paper shows how evolution improves enzyme function by shifting the rate-limiting step from substrate binding to sub-state interconversion in β-lactamase OXA-48.

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

The paper investigates how electric fields in class A β-lactamases influence carbapenemase activity using molecular dynamics simulations and identifies key positions that correlate with enzyme efficiency.

This paper designs and evolves photoenzymes to enhance photocurrent generation for biohybrid photovoltaic devices.

This paper demonstrates that encapsulating a de novo heme-containing enzyme in calcium-alginate beads enhances its catalytic activity in non-aqueous solvents through substrate partitioning and enables enzyme recovery.