Cucurbit[8]uril-mediated complexes are widely investigated due to their high binding affinity and diverse binding modes. However, the dynamic variations observed among different binding modes have yet to be fully understood, and current instrumental analyses impose temporal and spatial restrictions on the elucidation of instantaneous intra-complex motions. In this work, we performed molecular dynamics (MD) simulations and quantum chemical calculations on a CB[8]-diarylviologen complex system. Our simulations successfully monitored instantaneous intra-complex motions across multiple binding species using solvent accessible surface area (SASA) as the descriptor, which for the very first time provided a direct proof of the pseudostatic behavior. Additionally, we found that enhanced interaction cooperation resulted in the 2:2 complex being more energy-favorable than the 1:1 counterpart despite the same stoichiometry. These findings offer insights into the variable dynamics of host–guest complexes and the crucial role of interaction cooperation in controlling binding pathways, shedding a light on engineering supramolecular systems with greater precision.

中文翻译：

---

葫芦[8]脲介导的复合物的分子见解：增强对假静态动力学的相互作用合作


Cucurbit[8] uril 介导的复合物因其高结合亲和力和多种结合模式而被广泛研究。然而，在不同结合模式之间观察到的动态变化尚未完全了解，目前的仪器分析对瞬时复杂体内运动的阐明施加了时间和空间限制。在这项工作中，我们对 CB[8]-二芳基紫精复合物系统进行了分子动力学 （MD） 模拟和量子化学计算。我们的模拟使用溶剂可及表面积 （SASA） 作为描述符，成功地监测了跨多个结合物质的瞬时复合物内运动，这首次提供了伪静态行为的直接证明。此外，我们发现增强的交互合作导致 2：2 复合物比 1：1 复合物更有利能量，尽管化学计量相同。这些发现为主客体复合物的可变动力学以及相互作用合作在控制结合途径中的关键作用提供了见解，从而更精确地阐明了工程超分子系统。