Cellulose-Lignin Interactions (A Computational Study)
Cellulose-Lignin Interactions (A Computational Study)
复制标题
纤维素-木质素相互作用（计算研究）
作者：
Carl;Houtman;R. Atalla
在植物细胞壁分子结构研究的更广泛的程序中，分子动力学计算被用来探索木质素模型化合物在纤维素表面附近的运动特征。模型纤维素微纤维，其表面上具有大量的羟基基团，似乎有一个净吸引力的相互作用与本研究中研究的木质素模型。木质素单体松柏醇在从表面释放13 A之后从水层快速吸附到表面上。造成这种吸附的主要长程力可能是静电力。吸引相互作用足以限制松柏醇的运动时，它是在1 A的表面和平行于表面的苯环取向。还观察到[β]-O-4-连接的三聚体吸附在表面上，其两个苯环平行于表面。这些结果表明，植物细胞壁中的多糖成分可以影响木质素的结构。此外，他们提供了一个合理的实验观察，多糖可以改变过程中的脱氢聚合肉桂醇。
Within a broader program of study of the molecular structure of plant cell walls, molecular dynamics calculations were used to explore the character of the motion of lignin model compounds near a cellulose surface. Model cellulose microfibrils, which have a large number of hydroxyl groups on the surface, appear to have a net attractive interaction with the lignin models examined in this study. The lignin monomer coniferyl alcohol rapidly adsorbed onto the surface from a water layer after it was released 13 A from the surface. The major long-range force responsible for this adsorption is likely electrostatic. The attractive interaction is sufficient to restrict the motion of coniferyl alcohol when it is within 1 A of the surface and to orient the phenyl ring parallel to the surface. The [beta]-O-4-linked trimer also was observed to adsorb onto the surface with two of its phenyl rings parallel to the surface. These results suggest a mechanism by which the polysaccharide component of the plant cell wall could influence the structure of lignin. Furthermore, they provide a rationalization of the experimental observation that polysaccharides can change the course of dehydrogenation polymerization of cinnamyl alcohols.