真空条件下β-环糊精和对甲酚包结过程的分子动力学模拟

Molecular Dynamics Simulation of Binding Process of β-cyclodextrin and p-cresol in Vacuum

报道了真空状态下主体β -环糊精和客体对甲酚在两种不同起始状态下发生包结作用过程的分子动力学模拟结果。研究表明 ,真空状态下主体β -环糊精和客体对甲酚能发生包结作用 ,且因主客体间的范德华作用使得包结过程中甲酚的甲基总是先进入环糊精的腔内 。

In this paper we report the results of molecular dynamics simulation of the binding process of host β-cyclodextrin and guest p-cresol started from two different initial states in vacuum. The study shows that the binding interaction due to the van der Waals interactions between the host and guest molecules and the phenol methyl group always inserted into the CD cavity first. These entirely agreed with that obtained by NMR studies of the same system in aqueous solution.