We study by molecular dynamics simulations the hydration of beta-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.

Hydration of beta-cyclodextrin: A molecular dynamics simulation study / R. G., Winkler; S., Fioravanti; Ciccotti, Giovanni; C., Margheritis; M., Villa. - In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. - ISSN 0920-654X. - 14:7(2000), pp. 659-667. [10.1023/a:1008155230143]

Hydration of beta-cyclodextrin: A molecular dynamics simulation study

CICCOTTI, Giovanni;
2000

Abstract

We study by molecular dynamics simulations the hydration of beta-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.
2000
beta-cyclodextrin; hydration; hydrophobicity; molecular dynamics simulation
01 Pubblicazione su rivista::01a Articolo in rivista
Hydration of beta-cyclodextrin: A molecular dynamics simulation study / R. G., Winkler; S., Fioravanti; Ciccotti, Giovanni; C., Margheritis; M., Villa. - In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. - ISSN 0920-654X. - 14:7(2000), pp. 659-667. [10.1023/a:1008155230143]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/33342
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