真空条件下β-环糊精和对-甲基苯酚包结物动态结构的分子动力学模拟

Molecular Dynamics Simulation of Dynamic Structure of the Inclusion by β-cyclodextrin and p-cresol in Vacuum

本文报道了真空状态下主体β-环糊精和客体对-甲基苯酚形成的包结物在一定时间间隔内动态微观结构的分子动力学模拟结果。研究表明,对-甲基苯酚在环糊精腔内的运动具较大的自由度,但由于存在范德华作用,其运动受到一定的限制,同时通过计算观察到包结前后主客体的某些微观结构和性质发生了较为明显的变化。本文还给出了计算得到的主客体包结物的时间平均构象。

The result of molecular dynamics simulation of the dynamic structure of complex inclusion, which was formed by host β cyclodextrin and guest p cresol in vacuum in a particular time period, was reported in this article. It demonstrated that the movement of p cresol in the host cavity had a larger freedom and was limited by van der Waals interaction. Greater changes of some structure and properties of the host and the guest between free and bound states had been observed and a time averaged configuration of the inclusion of host and guest was gained by computation.