Author

José Pablo Rivas-Fernández

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Review Open access Oct 2026

New mechanistic frontiers in carbohydrate-active enzymes revealed by QM/MM simulations.

Carbohydrate-active enzymes (CAZymes) catalyze reactions central to glycan degradation, biosynthesis, and remodeling. Although their mechanisms have traditionally been described using a limited set of canonical models, recent studies are revealing a broader and more dynamic mechanistic landscape. We discuss how QM/MM-b...

Òscar Vidal-Gironès, José Pablo Rivas-Fernández, Marina Corbella et al. · Current Opinion in Chemical... · 0 citations

Open access Aug 2026

Unraveling A4GALT Mechanism and Its Modulation With Adamantyl-Galactosylceramide Analogues: Advancing Fabry Disease Therapeutic Strategies.

The molecular mechanism of human A4GALT is revealed at atomic detail using QM/MM simulations, revealing a conformational rearrangement involving a 310-helix that stabilizes the donor substrate and promotes a front-face SNi-like catalytic mechanism, in which a short-lived oxocarbenium-ion intermediate forms.

Nicky de Koster, Òscar Vidal-Gironès, Rowan de Graaf et al. · Angewandte Chemie · 0 citations