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Jose Manuel Diaz Antunes

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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. · 0 citations

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