Hydration of &bgr;-cyclodextrin: A molecular dynamics simulation study
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- 作者：R.G. Winkler ; S. Fioravanti ; G. Ciccotti ; C. Margheritis and M. Villa
- 关键词：cyclodextrin ; hydration ; hydrophobicity ; molecular dynamics simulation
- 刊名：Journal of Computer-Aided Molecular Design
- 出版时间：2000
- 出版年：2000
- 期刊代码：3_0920654X
- 类别：art
- 卷：14
- 期：7
- 页码：659-667
- 数据来源：sp
摘要
We study by molecular dynamics simulations the hydration of -cyclodextrin. Our simulations show that within these barrel-shaped molecules hydrophobicity dominates, while at the top and bottom sides of the barrel interactions with water are mostly hydrophilic in nature. These results agree with crystallographic data at 120 K and, in particular, with the spontaneous hydration process of a cyclodextrin crystal in wet atmosphere. The predicted structure of the hydration shells is discussed and compared with previous molecular mechanics calculations which report an overall hydrophobic behavior. Moreover, the temperature dependence of the hydration process is discussed.