Author

Abbie Lear

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Open access Sep 2026

Evolution promotes transition-state-like conformations with enhanced basicity and electric fields in the substrate complex of a designer enzyme

Enzymes can be computationally designed for an increasing range of reactions, yet the catalytic efficiencies achieved are typically well below those of natural biocatalysts. Directed evolution can narrow this gap, often improving activity through mutations with non-obvious effects on catalysis. Here, we dissect how dir...

Abbie Lear, H. Bunzel, Adrian J. Mulholland · bioRxiv · 0 citations

Open access Sep 2026

Machine learned potentials with electrostatic embedding accurately capture Kemp eliminase reactivity

EMLE-based ML/MM MD simulations are established as a potential route for fast and accurate assessment of barriers in computational screening for enzyme design and capture the ∼4 kcal/mol difference in barrier between the two observed in experiment.

Abbie Lear, E. Chan, Kirill Zinovjev et al. · bioRxiv · 0 citations