中文摘要：

首先通过分子力学法，确定辅酶Q10（CoQ10）的7个β-环糊精（β—CD）包合物（CoQ10-7-β—CDs）的最稳定优势构型。并进一步用分子动力学法模拟真空状态，一定时间内包合物的动态结构，并统计分析CoQ10包合前后结构的变化对性质的影响。结果表明CoQ10分子可以通过范德华力、库仑作用和氢键一起作用于β—CD分子形成1：7的稳定的D型包合结构。包合后，CoQ10分子的C=O双键和醌环上的C=C双键增长，侧链上的C=C双键缩短，其活性部位的抗氧化能力增大，而分子骨架的稳定性增强。

英文摘要：

The most stable and predominant configuration of the β-CD inclusion＇with CoQ10 had been determined by molecular mechanics （MM） firstly. Then, the dynamic structure of the predominant configuration had been simulated by the molecular dynamics （MD）. Finally, the results of the MD were statistics analyzed. The results showed that the CoQ10 can insert seven β-CDs and form a very stable inclusion by the vdW and electrostatic as well as H-bond interactions. In the inclusion, the length of the C = O and C = C on the ring of the CoQ10 become longer and the length of C -- C on the side-chain become shorter than that of free CoQ10. This indicated that the antioxidant capacity of CoQ10 increases and the stability of the side-chain of CoQ10 also increase.