The molecular basis of the adsorption of xylans on cellulose surface

Mazeau, K.; Charlier, Landry

doi:10.1007/s10570-011-9643-7

Cited by 61 publications

(41 citation statements)

References 54 publications

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“…In line with our findings, MD simulations of xylan adsorption onto a cellulose surface in gas phase showed that side groups did not affect the ability of one xylan molecule to adsorb onto a surface (Mazeau and Charlier, 2012). In addition to this, our free energy calculations showed that side groups, and especially the XXXU m U m X structure, where mGlcA are pointing toward the cellulose surface, had a positive impact on the interaction between xylan and cellulose.…”

Section: Discussionsupporting

confidence: 89%

Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces

et al. 2017

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ORCID IDs: 0000-0003-0277-2269 (J.B.); 0000-0001-6732-2571 (J.W.); 0000-0003-3572-7798 (F.V.).Xylan is tightly associated with cellulose and lignin in secondary plant cell walls, contributing to its rigidity and structural integrity in vascular plants. However, the molecular features and the nanoscale forces that control the interactions among cellulose microfibrils, hemicelluloses, and lignin are still not well understood. Here, we combine comprehensive mass spectrometric glycan sequencing and molecular dynamics simulations to elucidate the substitution pattern in softwood xylans and to investigate the effect of distinct intramolecular motifs on xylan conformation and on the interaction with cellulose surfaces in Norway spruce (Picea abies). We confirm the presence of motifs with evenly spaced glycosyl decorations on the xylan backbone, together with minor motifs with consecutive glucuronation. These domains are differently enriched in xylan fractions extracted by alkali and subcritical water, which indicates their preferential positioning in the secondary plant cell wall ultrastructure. The flexibility of the 3-fold screw conformation of xylan in solution is enhanced by the presence of arabinofuranosyl decorations. Additionally, molecular dynamic simulations suggest that the glycosyl substitutions in xylan are not only sterically tolerated by the cellulose surfaces but that they increase the affinity for cellulose and favor the stabilization of the 2-fold screw conformation. This effect is more significant for the hydrophobic surface compared with the hydrophilic ones, which demonstrates the importance of nonpolar driving forces on the structural integrity of secondary plant cell walls. These novel molecular insights contribute to an improved understanding of the supramolecular architecture of plant secondary cell walls and have fundamental implications for overcoming lignocellulose recalcitrance and for the design of advanced wood-based materials.

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Section: Discussionsupporting

confidence: 89%

Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces

et al. 2017

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“…Such lowering of the interaction strength between the substrate and the surface induced by the explicit presence of water molecules have been recently documented and discussed in the case of the interaction between xylan and cellulose (Mazeau and Charlier 2012).…”

Section: Adsorption Process In Aqueous Environmentmentioning

confidence: 94%

Modelling of Congo red adsorption on the hydrophobic surface of cellulose using molecular dynamics

Mazeau

Wyszomirski

2012

Cellulose

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This study describes the interaction between crystalline cellulose and the direct dye Congo red (CR) using molecular dynamics simulations. A model of a microfibril corner of cellulose Ib, exposing one hydrophobic (1 0 0) and the two hydrophilic (1 1 0) and (1 -1 0) surfaces was built. The energetic and geometric features of the dye adsorption were investigated at different temperatures following different initial positions of the CR. The relative positions and orientations of the CR with respect to the cellulose surface were unambiguously characterized using three translation (shift, slide, and rise) and three rotation (roll, tilt, and twist) parameters. Changes of twist and roll parameters showed that there was a tendency for the once adsorbed dye molecules, to become more planar and parallel to the cellulose surface. Several stable adsorption sites, translated laterally with respect to one another were obtained and adsorbed CR molecules were laid with their long axis either parallel or inclined by 50°with respect to the cellulose chain axis. Both vacuum and explicit water environments were considered. In this latter case, there was an increase in the energy of interaction between CR and cellulose and the adsorbed dye molecule behaved more rigidly than in vacuum case.

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“…Xylan backbones are very similar in structure to cellulose, with both macromolecules built of glycopyranose rings in the 4 C 1 chair conformation linked to one another by b-1,4 diequatorial glycosidic bonds. This means that the gross features of their potential energy surfaces are very similar (Mazeau and Charlier, 2012). As such, there is a high affinity between the two species, and xylan adsorbs irreversibly onto cellulose surfaces (Kabel et al, 2007;Köhnke et al, 2011).…”

Section: Xyl Contents In Outer Soluble Mucilage Show Tight Proportionmentioning

confidence: 99%

Xylans Provide the Structural Driving Force for Mucilage Adhesion to the Arabidopsis Seed Coat

et al. 2016

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Arabidopsis (Arabidopsis thaliana) seed coat epidermal cells produce large amounts of mucilage that is released upon imbibition. This mucilage is structured into two domains: an outer diffuse layer that can be easily removed by agitation and an inner layer that remains attached to the outer seed coat. Both layers are composed primarily of pectic rhamnogalacturonan I (RG-I), the inner layer also containing rays of cellulose that extend from the top of each columella. Perturbation in cellulosic ray formation has systematically been associated with a redistribution of pectic mucilage from the inner to the outer layer, in agreement with cellulose-pectin interactions, the nature of which remained unknown. Here, by analyzing the outer layer composition of a series of mutant alleles, a tight proportionality of xylose, galacturonic acid, and rhamnose was evidenced, except for mucilage modified5-1 (mum5-1; a mutant showing a redistribution of mucilage pectin from the inner adherent layer to the outer soluble one), for which the rhamnose-xylose ratio was increased drastically. Biochemical and in vitro binding assay data demonstrated that xylan chains are attached to RG-I chains and mediate the adsorption of mucilage to cellulose microfibrils. mum5-1 mucilage exhibited very weak adsorption to cellulose. MUM5 was identified as a putative xylosyl transferase recently characterized as MUCI21. Together, these findings suggest that the binding affinity of xylose ramifications on RG-I to a cellulose scaffold is one of the factors involved in the formation of the adherent mucilage layer.

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The molecular basis of the adsorption of xylans on cellulose surface

Cited by 61 publications

References 54 publications

Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces

Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces

Modelling of Congo red adsorption on the hydrophobic surface of cellulose using molecular dynamics

Xylans Provide the Structural Driving Force for Mucilage Adhesion to the Arabidopsis Seed Coat

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