𝔖 Bobbio Scriptorium
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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

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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

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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