Samuel J. Pellock

Design of enantioselective photoenzymes by scaffolding mirror image catalytic sites

This paper designs enantioselective photoenzymes using deep learning methods to precisely position a photosensitizer and substrate, achieving high stereocontrol and regiocontrol.

De novo design of cysteine proteases

This study designs de novo cysteine proteases with high activity and structural novelty, achieving 19% success rate and up to 3 x 10^7 rate enhancement over background reactions.

Computational design of metalloproteases

This paper designs de novo metalloproteases using RoseTTAFold Diffusion 2, achieving high activity and specificity for cleaving various substrates.

De novo design of allosterically controlled enzymes

This study designs allosterically controlled enzymes using denoising diffusion models, showing that activity can be activated or repressed by designed effectors.

Computational Design of Metallohydrolases

This paper designs highly active metallohydrolases using a new generative AI method, achieving kcat/KM values up to 53,000 M-1 s-1 without experimental optimization.

Modeling protein-small molecule conformational ensembles with PLACER

An atom-level graph neural network that denoises corrupted structures generates small-molecule and protein-ligand conformational ensembles, and its active-site pre-organization metric enriched for more active designed retroaldolases.

Computational design of serine hydrolases

This study designs novel serine hydrolases with high catalytic efficiency using computational methods, achieving structures close to design models and distinct from natural enzymes.

Broadly applicable and accurate protein design by integrating structure prediction networks and diffusion generative models

Fine-tuning RoseTTAFold as a diffusion denoiser gives RFdiffusion, a general protein backbone generator; a designed influenza haemagglutinin binder matched its model by cryo-EM.