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
The synthesis of cyclophellitol-inspired ABPs based on mannobiose, mannotriose, and glucomannose are described and their use in reporting mannanase activities in secretomes from saprophytic bacteria and fungi grown on mannan-containing biomass polysaccharides is described.
Massimo Tedeschi, Vincent A. J. Lit, Nicholas G. S. McGregor et al.· Chemical Science· 1 citation
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
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