Ruibo Wu

EnzySeek is an AI agent that automates enzyme catalysis simulations using a knowledge base, customized interfaces, and QM/MM calculations, validated by human experts.

The paper reports the structure of SoP450, a self-sufficient cytochrome P450, revealing its dimeric form and electron transfer mechanism.

EnzymeCAGE is a geometric foundation model trained on enzyme-reaction pairs to predict enzyme function, de-orphan reactions, identify catalytic sites, and reconstruct biosynthetic pathways.