A molecular dynamics study of branched α-cyclodextrin
✍ Scribed by Takashi Amisaki; Takaji Fujiwara; Shoichi Kobayashi
- Book ID
- 103638198
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 599 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0263-7855
No coin nor oath required. For personal study only.
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A 30-ps molecular dynamics simulation of motions of cyclodextrin is completed on the free molecule and with two model substrates. Even with its cyclic constraint, the molecule traversed through large conformational space, showing high flexibility. T h e asymmetric oscillations of the free molecule a
The reaction volume (A ~ c-o0) associated with inclusion of 3-nitrophenol by otcyclodextrin was determined by densitometry to be -9 cm 3 mol "1 while the corresponding value for encapsulation of methyl orange by two molecules of ct-cyclodextrin is +27 cm 3 mo1-1. These volume changes can be interpre