High-throughput physics-based enzyme engineering
Xujian Wang, Xiang Qiu, Yuyang Wu, Taoyu Niu, Shuhao Zhang, Runtian Gao, Ilkwon Cho, Haocheng Tang, Kangdelong Hu, Xiaoguang Lei, Olexandr Isayev, Junmei Wang
This paper introduces a physics-based framework for enzyme engineering that combines machine learning and molecular mechanics to predict catalytic rates and selectivity with high accuracy.
bioRxiv · Sep 17, 2026 · PreprintBiophysics