分子动力学模拟：水溶液中多股螺旋状的支链淀粉的结构见解。
Molecular dynamic simulation: Structural insights of multi-stranded curdlan in aqueous solution.
机构信息
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China; School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, PR China.
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China.
出版信息
Carbohydr Polym. 2021 Jun 1;261:117844. doi: 10.1016/j.carbpol.2021.117844. Epub 2021 Feb 22.
In this work, by using molecular dynamic simulation we provide microscale structure information which helps to reveal the molecular mechanisms concerning the multi-chain conformational behavior of short curdlan. Through simulations starting with different conformations of curldan dodecasaccharides, it is found that the right-handed triple helix is thermodynamically the most stable conformation in aqueous solutions, which is well maintained and stabilized by an inter-strand hydrogen bonding network of the C hydroxyls. Unlike any predicted forms, the inter-strand hydrogen bonds exhibit a left-handed double helix pattern with preferred global orientations. Temperature REMD results suggest that the formation of triple helix is temperature sensitive, but the already formed triple helix is not. Investigation of curdlan with numbers of repeating units from 3 to 12 captures a critical value of 6, which in a way elucidates the relationship between the formation of triple helix and the chain length.
在这项工作中，我们通过分子动力学模拟提供了微观结构信息，有助于揭示短支链环糊精多链构象行为的分子机制。通过对不同构象的环糊精十二糖进行模拟，发现右手三螺旋在水溶液中是热力学上最稳定的构象，由 C 羟基的链间氢键网络稳定。与任何预测的形式不同，链间氢键呈现出左手双螺旋模式，具有优选的全局取向。温度 REMD 结果表明，三螺旋的形成对温度敏感，但已形成的三螺旋则不然。对重复单元数从 3 到 12 的环糊精的研究捕捉到了一个关键值 6，这在某种程度上阐明了三螺旋形成与链长之间的关系。
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