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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

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 · 0 citations
Open access Sep 2026

Machine learned potentials with electrostatic embedding accurately capture Kemp eliminase reactivity

Kemp elimination has become a benchmark for de novo enzyme design due to its simplicity and detailed mechanistic understanding but accurate barrier calculations are required to understand the difference in activity between designed Kemp eliminases. QM/MM MD simulations are capable of calculating reaction barriers, but...

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

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