... Molecular Simulation of b -Cyclodextrin Complexation with Vitamin K 3 . 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. ... Moscow University Chemistry Bulletin . 2006, Vol. ... 4, P. 278 . ...