Review
Open access
Jul 2026
Methods for the establishment of enzymatic mechanisms – from QM to ML
Recent developments in ML potentials, ML collective variables, and committor-based sampling are presented as innovative methods that have been able to address some of the current challenges in accuracy, sampling efficiency, and the identification of low-dimensional representations of reaction coordinates.
Rui P. P. Neves, J. Coimbra, Pedro Paiva et al.
· Chemical Science · 0 citations