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Author

Matthias Stein

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Open access Oct 2026

Multiscale Modeling of Lytic Polysaccharide Monooxygenases in Oxidized and Reduced Redox States

Lytic polysaccharide monooxygenases (LPMOs) are copper-dependent oxidative enzymes whose catalytic activity depends on redox cycling of a single copper ion in the active site, coordinated by the conserved histidine brace motif. Although the static coordination geometry of the active site has been characterized crysta...

Katarzyna Szleper-Shendy, Andrés M. Escorcia, Ravi Kumar et al. · 0 citations
Open access Jul 2026

Macrocycle Conformational Flexibility as a Key to Enantioselective Recognition

The differentiation and assignment of absolute configurations of enantiomers in mixtures remain a significant challenge for both experimental and computational methods. In recent years, diffusion-NMR (DOSY) experiments using chiral resolving agents have emerged as a promising approach for enantiodiscrimination. While m...

T. Cabral, Matthias Stein, Cláudio F. Tormena · 0 citations

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