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J. L. Velázquez-Libera

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Open access Aug 2026

QM/MM Reveals Coordination Shift behind Early Lanthanide Preference in Methanol Dehydrogenase XoxF

Lanthanides serve as essential catalytic cofactors in methanol dehydrogenase (MDH), yet the structural and energetic basis for the biological preference for early lanthanides (La–Gd) remains poorly understood. Here, we present a systematic Quantum-Mechanics/Molecular-Mechanics (QM/MM) study of the full Ln series (La–Lu...

Emiliano Isaías Alanís-Manzano, J. L. Velázquez-Libera, C. Millán-Pacheco et al. · 0 citations

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