目的：探讨剪切对甘草皂苷胶束聚集形态的影响。方法：运用介观分子动力学方法（MesoDyn）对具有表面活性的中药常见成分甘草皂苷的胶束性质进行研究。结果：剪切的加入增大了甘草皂苷自身的临界胶束浓度，并且随着剪切的增大，甘草皂苷胶束逐渐从球状过渡为柱状。进一步研究发现，甘草皂苷所形成的球状胶束在剪切变化过程中发生聚集形态变化，胶束沿剪切方向产生不可完全恢复的拉伸效果。结论：从介观层次上为难溶性药物的增溶提供了科学依据，并为高效率的实验研究提供了指导。

MesoDyn has been carried out to elaborate the micellar properties of natural surfactant glycyrrhizin which is frequently used in traditional Chinese medicine (TCM). The effect of shear rate on the aggregation behavior of glycyrrhizin has been investigated. The results showed that the critical micelle concentration of glycyrrhizin increased with the addition of shear rate. And the glycyrrhizin aggregation transformed from spherical micelle to cylindrical micelle as the increase of shear rate. Furthermore, the aggregation behavior of the as-formed micelle was not stable to the change of shear rate. Removal of shear rate was unable to recover the micelle completely in the changing process of shear rate. The simulation results provide mesoscopic information for the solubilization of poorly water-soluble drug, and at the same time provide guidance for high efficient experiments.

国家自然科学基金面上项目（81073058/H2806）：基于计算机模拟的中药皂苷类成分复方配伍增溶机理研究，负责人：史新元；北京中医药大学中青年教师资助项目（2009JYB22-JS036）：基于计算机模拟的增溶性辅料筛选方法研究，负责人：史新元。