Author

C. Millán-Pacheco

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Open access Sep 2026

Computational Prioritization of Megalin-Aminoglycoside Recognition and Gentamicin-Associated Cellular Stress Responses.

The experimental and computational findings support a sequential in silico-to-in vitro workflow in which cellular assays define a gentamicin-associated stress phenotype, while molecular modeling identifies megalin CR10 as a structurally plausible aminoglycoside-recognition region that may contribute to tissue uptake or...

I. Serratos, G. Pérez-Hernández, Luis Ángel Carrasco Sánchez et al. · Archives of Biochemistry and... · 0 citations

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. · Journal of Physical Chemistr... · 0 citations

Open access Jul 2026

Flavonoids as Structural Probes Reveal Conformationally Dependent Ligand Recognition in the SARS-CoV-2 JN.1 Spike Protein

This study provides an exploratory computational framework for evaluating ligand-recognition behavior in structurally dynamic viral systems and highlights the importance of dynamics-informed structural ensembles for docking analyses in flexible viral proteins.

Susana R. Castro-Jiménez, A. Mejía, C. Cabello et al. · International Journal of Mol... · 0 citations