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Triple-Helix Conformation of a Polysaccharide Determined with Light Scattering, AFM, and Molecular Dynamics Simulation
Macromolecules ( IF 5.1 ) Pub Date : 2018-12-06 00:00:00 , DOI: 10.1021/acs.macromol.8b02017
Yan Meng 1 , Xiaodan Shi 2 , Liqin Cai 1 , Shihai Zhang 3 , Kan Ding 3 , Shaoping Nie 2 , Chuanfu Luo 4 , Xiaojuan Xu 1 , Lina Zhang 1
Affiliation  

The chain conformation of a β-glucan extracted from black fungus (BFP) was studied by static/dynamic light scattering, viscometry, atomic force microscopy (AFM), and molecular dynamics (MD) simulation. The Mark–Houwink equation and the relationship between Mw and Rg of BFP in water at 25 °C were determined to be [η] = 1.78 × 10–7Mw1.6 and Rg = 5 × 10–4Mw0.9, and the molar mass per unit contour length (ML) and the persistence length (q) were 2724 ± 276 nm–1 and 230 ± 30 nm, respectively, indicating triple-helix conformation. Moreover, the stiff-chain lengths of the BFP fractions were visualized with AFM images, and their ML values were estimated to give a mean of 2212 nm–1, consistent with the above. Importantly, MD simulation confirmed that the triple helix was the most stable conformation of BFP. We identified, for the first time, the triple-helix chain conformation of BFP and also offered an alternative method for the characterization of the rigid macromolecules.

中文翻译:

通过光散射,原子力显微镜和分子动力学模拟确定的多糖的三螺旋构象

通过静态/动态光散射,粘度测定,原子力显微镜(AFM)和分子动力学(MD)模拟研究了从黑木耳(BFP)提取的β-葡聚糖的链构象。Mark–Houwink方程以及在25°C的水中BFP的M wR g之间的关系被确定为[η] = 1.78×10 –7 M w 1.6R g = 5×10 –4 M w 0.9,每单位轮廓长度的摩尔质量(M L)和持久长度(q)为2724±276 nm –1和分别为230±30 nm,表明三螺旋构象。此外,通过AFM图像可以看到BFP馏分的刚性链长度,并且其M L值估计为平均值为2212 nm –1,与上述一致。重要的是,MD模拟证实三重螺旋是BFP最稳定的构象。我们首次确定了BFP的三螺旋链构象,还提供了表征刚性大分子的另一种方法。
更新日期:2018-12-06
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