组合分子动力学模拟和多氨基糖的结构和动力学的实验研究
Stacy L Chin, Qing Lu1, Eric L Dane
1Division of Materials Science and Engineering, Boston University , Brookline, Massachusetts 02446, United States.
Journal of the American Chemical Society
|April 28, 2016
概括
研究人员合成并模拟了葡萄糖 (glc) 和银糖 (gal) 聚氨基糖 (PAS). 分子动力学模拟和实验数据显示了glc-PAS和gal-PAS之间的明显结构和可溶性差异.
科学领域:
- 聚合物化学
- 碳水化合物化学
- 计算化学
背景情况:
- 聚胺糖 (PAS) 是由碳水化合物衍生出的合成聚合物,其特征是硬的粉骨和胺链接.
- 这些聚合物具有明确的螺旋二次结构和独特的化学特性,使其对各种应用具有兴趣.
- 了解PAS的结构和性质关系,特别是那些基于不同单糖的关系,对于它们的发展至关重要.
研究的目的:
- 合成和研究10-mer葡萄糖 (glc) 和银糖 (gal) 结构的分子动力学 (MD).
- 使用实验测量验证计算模型并将模拟结果与观察到的属性相关联.
- 根据它们的分子结构,阐明glc-PAS和gal-PAS之间的溶解度差异.
主要方法:
- glc-PAS和gal-PAS10-mer结构的合成
- 使用修改的CHARMM力场进行全原子分子动力学 (MD) 模拟.
- 通过循环二重化 (CD) 和二维核磁共振 (NMR) 光谱法进行实验验验证 ((1) H, ((13) C-HSQC, (1) H, ((1) H-NOESY).
- 量子力学 DFT 的能量最小化计算.
主要成果:
- 用实验性NMR和CD数据验证的MD模拟成功建模了glc和gal-PAS10-mers.
- 在glc- PAS和gal- PAS系统之间观察到水辐射分布的明显差异.
- 这些计算结果与实验观察到的 gal-PAS 和 glc-PAS 溶解度差异有很好的相关性.
结论:
- 开发的计算模型可靠地表示了新型的glc和gal-PAS结构.
- MD模拟为PAS的分子行为和特性提供了宝贵的见解.
- 分子结构的差异直接影响这些碳水化合物基聚合物的溶解特性.
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