EnzySeek: Efficient Exploration of Enzyme Reaction Pathways Using AI Agents
Kang Xu, Tao Yu, Kangwei Xu, Chenxu Liu, Rongjie 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.
bioRxiv · Mar 2, 2026 · PreprintBiochemistry