2009 Fiscal Year Final Research Report
Simulation of inclusion complex formation and molecular recognition of cyclodextrin
| Project/Area Number |
19740261
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | Yamaguchi University |
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Principal Investigator |
URAKAMI Naohito Yamaguchi University, 大学院・理工学研究科, 講師 (50314795)
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| Project Period (FY) |
2007 – 2009
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| Keywords | 計算物理 / 超分子化学 / 自己組織化 / 分子認識 / ナノ材料 |
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| Research Abstract |
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.
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