Simulation of inclusion complex formation and molecular recognition of cyclodextrin

我建立了环糊精和聚合物链的粗粒度模型来研究包合复杂过程。利用该模型进行布朗动力学模拟，再现了包合物的形成过程，揭示了伪聚轮烷的形成机理。此外，我观察到两种运动-振荡运动和移动运动，伪聚轮烷形成后。这两种运动导致环糊精沿聚合物链随机游走。我还重现了在包合物形成过程中观察到的链长识别。我的模拟结果表明，环糊精和聚合物链之间的包合时间差异控制着链长识别。

I developed coarse grained models of cyclodextrin and polymer chain to investigate the inclusion complex process. By carrying out Brownian dynamics simulation using the models, the formation of the inclusion complex was reproduced, and the mechanism of pseudopolyrotaxane formation was revealed. Moreover, I observed two kinds of motions-oscillating motion and shifting motion, after the formation of pseudopolyrotaxane. These two kinds of motions result in random walk of cyclodextrin along polymer chain. I also reproduced the chain length recognition observed in formation of inclusion complex. My simulation results indicated that the difference in the inclusion time between the cyclodextrins and the polymer chains controls chain length recognition.