在Cyanostar宏观循环中,灵活性与形状持久性共存
Yun Liu1, Abhishek Singharoy2, Christopher G Mayne2
1Department of Chemistry, Indiana University, 800 E. Kirkwood Avenue, Bloomington, IN 47405, USA.
Journal of the American Chemical Society
|March 26, 2016
概括
灵活但形状持久的宏观循环, 如星, 挑战传统定义. 这项研究表明,如果它们的各种形状保持相似的形状,那么灵活的分子可以保持形状,从而扩大宏观循环设计的范围.
科学领域:
- 超分子化学
- 有机化学
- 计算化学
背景情况:
- 形状持久的宏循环通常由刚性和低形状灵活性来定义.
- 这项研究重新评估了这些定义在灵活但形状持久的分子的背景下.
研究的目的:
- 研究宏观周期灵活性,形状持久性和功能之间的关系.
- 为了检查灵活的,星形宏观周期的构造性行为,
- 扩大形状持久性的定义,包括灵活的宏观循环.
主要方法:
- 分子动力学 (MD) 模拟.
- 密度函数理论 (DFT) 的计算.
- 核磁共振 (NMR) 光谱学
主要成果:
- 由于氨酸组的快速相互转换,Cyanostar 呈现出 332 个可访问的适配体.
- 尽管星具有灵活性,但其形状与其他星相似,维持了87%的形状相似性.
- 客体诱导的结合 (diglyme) 极少影响形状空间,但复杂的形成增强了刚性.
结论:
- 灵活的宏循环可以被认为是形状持久的,如果它们的适配体具有很高的形状相似性.
- 这一发现扩大了分子识别和自我组装中的功能宏循环的设计原则.
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