Aug 2026
Conformational landscapes of alkali metalated N-acetylhexosamines: insights from machine learning-assisted ab initio methods and validated by cryogenic infrared photodissociation spectroscopy.
The complex structural effects of metal ion binding in glycans remain a topic of significant scientific interest. In this study, we implement a machine learning-driven workflow utilizing SchNet-based neural network potentials (NNPs) to efficiently map the conformational space of neutral and metalated N-acetylhexosamine...
K. K. S. Custodio, Temma Yazawa, Huu Trong Phan et al.
· Physical Chemistry, Chemical... · 0 citations