ISSN:
1573-4951
Keywords:
β-cyclodextrin
;
hydration
;
hydrophobicity
;
molecular dynamics simulation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract We study by molecular dynamics simulations the hydration of β-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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008155230143
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