LERFoB, AgroParisTech ENGREF, 14 Rue Girardet, 54000 Nancy, France.
LGPM, Ecole Centrale Paris, Grande Voie des Vignes, 92290 Châtenay-Malabry, France.
Carbohydr Polym. 2015;127:438-50. doi: 10.1016/j.carbpol.2015.04.003. Epub 2015 Apr 10.
We have built a coarse-grain (CG) model describing xylan and its interaction with crystalline cellulose surfaces. Each xylosyl or glucosyl unit was represented by a single grain. Our calculations rely on force-field parameters adapted from the atomistic description of short xylan fragments and their adsorption on cellulose. This CG model was first validated for xylan chains both isolated and in the bulk where a good match was found with its atomistic counterpart as well as with experimental measurements. A similar agreement was also found when short xylan fragments were adsorbed on the (110) surface of crystalline cellulose. The CG model, which was extended to the (100) and (1-10) surfaces, revealed that the adsorbed xylan, which was essentially extended in the atomistic situation, could also adopt coiled structures, especially when laying on the hydrophobic cellulose surfaces.
我们构建了一个描述木聚糖及其与结晶纤维素表面相互作用的粗粒（CG）模型。每个木糖基或葡萄糖基单元都由单个颗粒表示。我们的计算依赖于从短木聚糖片段的原子描述以及它们在纤维素上的吸附中改编的力场参数。该 CG 模型首先在木聚糖链孤立和在本体中的情况下进行了验证，与原子模型以及实验测量结果吻合良好。当短木聚糖片段吸附在结晶纤维素的（110）表面上时，也发现了类似的一致性。该 CG 模型扩展到（100）和（1-10）表面，表明在原子情况下基本伸展的吸附木聚糖也可以采用卷曲结构，尤其是在铺在疏水性纤维素表面上时。
