Starch is an important resource in nature, and HHP (high hydrostatic pressure) is one of the most important physical modification technologies. In this study, molecular dynamics simulation was used to explore the interchain interaction and the changes of molecule conformations of amylopectin and double-amylose helix at atomic level in different pressure. The results shown that, firstly, high pressure increased the content of 4C1 chair conformation, decreased the RMSD (root mean square deviations) and RMSF (root mean square fluctuation), made molecules more stable. Secondly, high pressure increased the interchain VDW (Van der Waals) and electrostatic forces, then caused the decreases of the interchain distances and surface area of both amylopectin and double-amylose, made molecules more compact. Thirdly, high pressure decreased the intramolecular hydrogen bonds, increased the molecule-solvent hydrogen bonds. These findings can explain some existing experimental phenomena from the atomic level, meanwhile, it may also provide importance reference value for using of HHP in starch processing and the studies of starch granule structure.

中文翻译：

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HHP（高静水压力）对链间相互作用以及支链淀粉和双直链淀粉分子构象的影响。

淀粉是自然界中的重要资源，而HHP（高静水压）是最重要的物理改性技术之一。在这项研究中，使用分子动力学模拟来探索支链相互作用和支链淀粉和双直链螺旋分子在不同压力下分子构象的变化。结果表明，首先，高压增加了4C1椅构象的含量，降低了RMSD（均方根偏差）和RMSF（均方根波动），使分子更稳定。其次，高压增加了链间VDW（Van der Waals）和静电力，然后导致支链淀粉和支链淀粉的链间距离和表面积减小，使分子更致密。第三，高压降低了分子内氢键，增加了分子-溶剂氢键。这些发现可以从原子水平上解释一些现有的实验现象，同时，也可能为在淀粉加工中使用HHP和研究淀粉颗粒结构提供重要的参考价值。