| 环状酪氨酸二肽自组装行为的分子动力学模拟 |
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| 引用本文： | 李佳宇,李明林. 环状酪氨酸二肽自组装行为的分子动力学模拟[J]. 福州大学学报(自然科学版), 2022, 50(6): 863-866 |
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| 作者姓名： | 李佳宇 李明林 |
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| 作者单位： | 福州大学机械工程及自动化学院，福建省医疗器械与医药技术重点实验室,福州大学机械工程及自动化学院 |
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| 摘 要： | 基于GROMOS（Groningen Molecular Simulation）力场，利用分子动力学（molecular dynamics, MD）研究环状酪氨酸二肽在水溶液中的自组装行为，探究二肽温度对自组装结构的影响。结果表明，温度不同时，环状酪氨酸二肽可以形成两种结构，在273 K和403 K时会形成纳米球，在298~343 K时会形成稳定的纳米柱结构，这可能是由于高温情况下氢键会发生断裂。其中，库仑力、范德华力、氢键协同作用，共同影响环状酪氨酸二肽的组装行为。
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| 关 键 词： | 分子动力学；自组装；环状酪氨酸二肽 |
| 收稿时间： | 2022-02-27 |
| 修稿时间： | 2022-03-25 |
Molecular dynamics simulation of self-assembly behavior of cyclic tyrosine dipeptide |
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| LI Jiayu,LI Minglin. Molecular dynamics simulation of self-assembly behavior of cyclic tyrosine dipeptide[J]. Journal of Fuzhou University(Natural Science Edition), 2022, 50(6): 863-866 |
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| Authors: | LI Jiayu LI Minglin |
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| Affiliation: | School of Mechanical Engineering and Automation, Fujian Key Laboratory of medical devices and medical technology Fuzhou University,School of Mechanical Engineering and Automation |
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| Abstract: | Based on the GROMOS force field, the self-assembly behavior of cyclic tyrosine dipeptide in aqueous solution was studied by MD, and the effect of dipeptide temperature on the self-assembly structure was explored. The results show that CYY can form two structures at different temperatures. Nanospheres will be formed at 273k and 403K, and stable nano column structures will be formed at 298k-343k, which may be due to the fracture of hydrogen bonds at high temperature. Coulomb force, van der Waals force and hydrogen bond work together to affect the assembly behavior of CYY. |
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| Keywords: | molecular dynamics self assembly cyclic tyrosine dipeptide |
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