Open access
Jul 2026
Computational Characterization of Ligand Recognition and Inhibition in a 1,4-Dioxane-Degrading Propane Monooxygenase
It is demonstrated that the AlphaFold-guided free energy calculations can capture experimentally observed substrate and inhibitor trends in PH-06 PRM, while identifying a remote ligand-binding pocket that warrants further mechanistic investigation.
Yishai Gilron, Jose Manuel Diaz Antunes, Devi Kumari Dhakal Gaudel et al.
· Journal of Chemical Informat... · 0 citations