真空状态下,扑热息痛药物分子(客体)和α-环糊精(主体)形成的包合物,在一定时间内动态微观结构分子动力学模拟的研究结果表明:扑热息痛分子可以通过两端亲水,中间疏水的三重作用,与α-环糊精形成稳定包合形式,由于空穴狭小,致扑热息痛分子的运动大受限制;计算结果表明:扑热息痛和α-环糊精包合后势能明显下降,原因为两者之间的范德华相互作用和氢键作用。本文还给出了主客体包合物的时间平均构象。最后,分子动力学模拟结果,通过UV光谱和理论UV光谱实验的对比得到了验证。 Under vacuum, the results of dynamic microstructure-based molecular dynamics simulations of paracetamol drug molecules (guest) and α-cyclodextrin (host) show that the molecules of paracetamol can be hydrolyzed by hydrophilic, Due to the narrow cavity, the movement of paracetamol molecules is greatly restricted. The calculation results show that the potential energy of paracetamol and α-cyclodextrin inclusion decreased obviously, The reason is the Van der Waal interaction and hydrogen bonding between the two. This article also gives the time-average conformation of host-guest inclusion. Finally, the results of molecular dynamics simulations were validated by comparing UV and theoretical UV spectra.