Open access
Aug 2026
Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model.
This work presents an integrated framework that combines molecular dynamics-derived descriptors with the zero-shot prediction model GEMS to identify beneficial distal mutations, offering an efficient and generalizable strategy for enzyme engineering.
Yi-Qiu Wang, Ding Luo, Shuming Cheng et al.
· Journal of Chemical Theory a... · 0 citations