Fig. 1.

Schematic illustration of the HA₄model system used in the DFTB-MD simulations. The system consists of two GlcNAc and two GlcUA units, connected with β(1,3) (between GlcUA₁ and GlcNAc₁, and between GlcUA₂ and GlcNAc₂) and with β(1,4) (between GlcNAc₂ and GlcUA₁) glycosidic links. The H-abstraction reactions occurring on OH groups in red dashed circles are not considered in the interaction of RONS with HA₄, since these H atoms are used either to end up the truncated HA sugar chain or to protonate the GlcUA residues, which is not the case in real conditions. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)