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为了掌握不同脱乙酰度壳聚糖分子链上不同结构单元的序列分布以及不同糖苷键的相对含量,通过Monte Carlo方法, 对壳聚糖分子的序列分布进行了计算机模拟,求出了(GlcNac)i、(GlcN)i的数量分布,并求出了GlcNatc-GlcNac、GlcNac-GlcN、GlcN-GlcN糖苷键的相对含量及其关联式(均为DD≥55%):FA-A9=9.949 49-2.001 61×DD+O.010 02×DD2、FA·D= 0.336 29+1.996 44×DD-0.019 96×DD2、FD-D=-0.168 09+0.002 78×DD+0.009 97×DD2。结果表明,随着脱乙酰度的提高,(ClcNac)i和(GlcN),分布的差别越来越明显,并且(GlcNac)i分布越来越窄,而(GlcN)i的分布则越来越宽;GlcNac-Gl cNac糖苷键的相对含量(FA-A)、GlcNac-GlcN糖苷键的相对含量(FA-D)均随着脱乙酰度(DD)的增大而减小,而GlcN-GlcN糖苷键的相对含量(FD-D)则随着DD的增大而增大,但它们都不呈线性关系。通过与文献值对比,表明模拟具有很高的精度。该算法为壳聚糖降解动力学以及降解产物分子量分布的研究提供了相应的基础。
In order to understand the sequence distribution of different structural units in different deacetylated chitosan molecular chains and the relative content of different glycosidic bonds, the sequence distribution of chitosan molecules was simulated by Monte Carlo method, and the (GlcNac) (GlcN) i, and the relative content of GlcNatc-GlcNac, GlcNac-GlcN, GlcN-GlcN glycosidic bonds and their correlations (all DD≥55%) were obtained: FA- A9 = 9.949 49- 2.001 61 × DD + O.010 02 × DD2, FA · D = 0.336 29 + 1.996 44 × DD-0.019 96 × DD2, FD-D = -0.168 09 + 0.002 78 × DD + 0.009 97 × DD2. The results showed that the distribution of (ClcNac) i and (GlcN) became more and more obvious as the degree of deacetylation increased, and the distribution of (GlcNac) i became narrower and narrower while the distribution of (GlcN) i became wider and wider ; The relative content of GlcNac-Gl cNac glucosidic bond (FA-A) and the relative content of GlcNac-GlcN glycosidic bond (FA-D) decreased with the increase of degree of deacetylation (DD) (FD-D) increased with the increase of DD, but none of them showed a linear relationship. Compared with the literature, it shows that the simulation has high accuracy. The algorithm provides a basis for the study of chitosan degradation kinetics and the molecular weight distribution of degradation products.