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
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
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
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