Review
Jul 2026
Hybrid ML/MM Simulations for Computational Enzymology: Recent Advances and Challenges.
This Perspective surveys the central methodological challenges in developing ML/MM frameworks, including the generation of high-quality reference data and the treatment of multiscale coupling.
Xinhu Sha, Chenyu Wu, Daiqian Xie et al.
· Journal of Physical Chemistr... · 0 citations