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 |
|