期刊
CARBOHYDRATE POLYMERS
卷 285, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.carbpol.2022.119221
关键词
Xylan; Cellulose; Cell wall; Molecular dynamics; Adsorption; Conformation
资金
- Knut and Alice Wallenberg Foundation through the Wallenberg Wood Science Centre
- Swedish Research Council (VR) [2020-04720]
- Swedish Research Council [2020-04720] Funding Source: Swedish Research Council
This study used molecular dynamics simulations to investigate the adsorption of xylan onto cellulose fibrils. The results showed that xylan forms a rigid and ordered layer, serving as a transition phase to more flexible and disordered polysaccharide and lignin domains.
Interaction between xylan and cellulose microfibrils is required to maintain the integrity of secondary cell walls. However, the mechanisms governing their assembly and the effects on cellulose surface polymers are not fully clear. Here, molecular dynamics simulations are used to study xylan adsorption onto hydrated cellulose fibrils. Based on multiple spontaneous adsorption simulations it is shown that an antiparallel orientation is thermodynamically preferred over a parallel one, and that adsorption is accompanied by the formation of regular but orientation-dependent hydrogen bond patterns. Furthermore, xylan adsorption restricts the local dynamics of the adjacent glucose residues in the surface layer to a level of the crystalline core, which is manifested as a three-fold increase in their 13C NMR T1 relaxation time. These results suggest that xylan forms a rigid and ordered layer around the cellulose fibril that functions as a transition phase to more flexible and disordered polysaccharide and lignin domains.
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