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• W2039693361 startingPage "5268" @default.
• W2039693361 abstract "The rotaxane formed by α-cyclodextrins (α-CDs) threaded onto a poly(ethylene glycol) (PEG) chain was investigated in the gas phase and in an aqueous solution by means of molecular dynamics simulations. The free-energy difference between the three possible spatial arrangements of consecutive α-CDviz.. head-to-head (HH), head-to-tail (HT), and tail-to-tail, was determined using free-energy perturbation calculations. These simulations reveal that the interaction of α-CD with the PEG chain is very similar in the two surroundings, whereas the mutual interaction of the macrocycles is stronger in the gas phase than in the aqueous solution. Moreover, difference in the overall interaction appears to stem primarily from changes in the electrostatic contribution. Analysis of intermolecular hydrogen bonds indicates that hydrogen bonds created between α-CD and water molecules weaken the hydrogen-bonding interaction of adjacent α-CDs. Comparison of the free-energy differences characteristic of the three possible spatial arrangements of contiguous α-CDs reveals that the HH motif of the rotaxane is the most stable in the gas phase due to the hydrogen-bond formation between the secondary hydroxyl groups of the two α-CDs, and the slight preference for the HT motif in aqueous solution, which can be related to the directionality of the dipole moment borne by the macrocycles in these two motifs." @default.
• W2039693361 created "2016-06-24" @default.
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• W2039693361 date "2008-04-08" @default.
• W2039693361 modified "2023-09-25" @default.
• W2039693361 title "Spatial Arrangement of α-Cyclodextrins in a Rotaxane. Insights from Free-Energy Calculations" @default.
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• W2039693361 doi "https://doi.org/10.1021/jp711413a" @default.
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