A molecular modeling approach to understand the structure and conformation relationship of (GlcpA)Xylan
A molecular modeling approach to understand the structure and conformation relationship of (GlcpA)Xylan
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用于了解 (GlcpA)Xylan 结构和构象关系的分子建模方法
DOI：
10.1016/j.carbpol.2015.06.036
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发表时间：
2015
影响因子：
11.2
通讯作者：
Yada Rickey Y.
中科院分区：
文献类型：
--
作者：
Guo Qingbin;Kang Ji;Wu Yan;Cui Steve W.;Hu Xinzhong;Yada Rickey Y.
利用计算机模拟技术研究了一种杂多糖（GlcpA）木聚糖在不同分子量、Xylp/GlcpA比值和GlcpA沿着木聚糖链分布时的结构和构象关系。木二糖、XylpXylp（GlcpA）和（GlcpA）XylpXylp（GlcpA）的绝热等高线图表明，侧基（GlcpA）的插入影响了木二糖分子的可及构象空间。RIS-Metropolis Monte Carlo方法表明，在低GlcpA：Xylp比（GlcpA：Xylp= 1：3）下，GlcpA侧链的插入引起计算的链延伸的降低效应。当GlcpA：Xylp的比例大于2/3时，链开始伸长。结果还表明，聚合物链的空间延伸依赖于侧链的分布：与嵌段和交替分布相比，无规分布表现出最灵活的结构。目前的研究提供了一个独特的见解的依赖性的侧链比例和分布上的刚度和灵活性的各种（GlcpA）木聚糖分子。
The structure and conformation relationships of a heteropolysaccharide (GlcpA)Xylan in terms of various molecular weights, Xylp/GlcpA ratio and the distribution of GlcpA along xylan chain were investigated using computer modeling. The adiabatic contour maps of xylobiose, XylpXylp(GlcpA) and (GlcpA)XylpXylp(GlcpA) indicated that the insertion of the side group (GlcpA) influenced the accessible conformational space of xylobiose molecule. RIS-Metropolis Monte Carlo method indicated that insertion of GlcpA side chain induced a lowering effect of the calculated chain extension at low GlcpA:Xylpratio (GlcpA:Xylp= 1:3). The chain, however, became extended when the ratio of GlcpA:Xylpabove 2/3. It was also shown that the spatial extension of the polymer chains was dependent on the distribution of side chain: the random distribution demonstrated the most flexible structure compared to block and alternative distribution. The present studies provide a unique insight into the dependence of both side chain ratio and distribution on the stiffness and flexibility of various (GlcpA)Xylan molecules.