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E. P. Kazachinskaya, I. I. Baskin, P. A. Mamonov, V. N. Matveenko
Molecular Simulation of b-Cyclodextrin Complexation with
Vitamin K3
Abstract
Interaction between a b-cyclodextrin
molecule and various number of water molecules was studied using molecular
dynamics. It was found that both the interaction energy between the b-cyclodextrin
molecule and water and the number of hydrogen bonds between them increase with
the increase of water molecule up to 205 inclusively. So, b-cyclodextrin’s
solvation sphere consists of at least 205 water molecules .Complexaton of two b-cyclodextrin
molecules taken in different mutual orientation (“ head to tail”, “tail to
tail”, “head to head”) with the molecule vitamin K3, placed
between them was also studied.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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