Adsorption of hyaluronan saccharides on the surface of a single walled carbon nanotube. A computational study

T Panczyk and W Plazinski and A Brzyska and P Wolski, APPLIED SURFACE SCIENCE, 584, 152599 (2022).

DOI: 10.1016/j.apsusc.2022.152599

Adsorption of beta-D-glucopyranuronic acid (GlcA), N-acetyl-beta-D- glucosamine (GlcNAc), two disaccharides composed of GlcA and GlcNAc and hyaluronic acid (HA) on single walled carbon nanotube (CNT) was studied using molecular dynamics simulations based on the GLYCAM-06j force field and quantum chemical approach based on DFT method and omega B97X-D functional. It was found that both monosaccharides adsorb on the (17,0) single walled carbon nanotube with adsorption energy strongly dependent on the number of molecules. Single molecule adsorption was stable only for GlcNAc molecule while the GlcA molecule revealed energetically quite complex picture involving the assumption of energy barrier for desorption. Hetero-disaccharides composed of GlcNAc and GlcA revealed stable surface layers. Most uniform surface layer with highly specific orientation towards surface was found for GlcNAc. Adsorption of monosaccharides weakly affects their conformation: disaccharides display only moderate reduction in the flexibility of glycosidic linkages but oligosaccharides can be more significantly deformed, exhibiting conformationally-locked kinks along the chain that impose tighter CNT-HA contact. Results from quantum chemical studies concerning conformation and energetics of monosaccharides adsorption on the same CNT type are consistent with molecular dynamics studies based on the GLYCAM-06j force field at the limit of absolute zero temperature.

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