Author

N. Scrutton

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Open access Sep 2026

Pockets to products: a data-driven approach for classification of monoterpene synthases

A structure-based machine learning framework is presented that accurately predicts whether a mTS is likely to produce linalool or limonene, chosen as canonical examples of linear and cyclic monoterpene products, respectively, enabling functional predictions that go beyond sequence alone.

Cathal Ó. Raghallaigh, N. Scrutton, Sam Hay · Digital Discovery · 0 citations

Open access Jul 2026

Expanding all-α-helical protein space through rational computational design

De novo protein design is advancing rapidly1,2. This is being driven by AI to generate protein backbones, sequences, and structural models3–7. As a result, de novo designed proteins are becoming larger and more complex8–10, and increasingly explore new protein structures11,12. By contrast, natural proteins have evolved...

K. I. Albanese, Joel J. Chubb, L. Gutierrez-Rus et al. · bioRxiv · 0 citations