ABSTRACT
Three systems included 1:1 beta-cyclodextrin inclusion complex with m-cresol in vacuum, nano water drop and nano acetone drop have been studied using molecular dynamics with pcff force field and without periodic boundary condition. Solvent effects have been discussed. The pre-equilibrated modelling inclusion complex in nano water drop and acetone drop contained two water and two acetone molecules respectively, and during the simulation one water molecule was observed to dissociate from the host in water drop while no dissociation was observed in acetone case. This result well validates the dynamic hydrophobicity of the beta-cyclodextrin. The researches on the movement of guest molecules, the dynamic structures of host β-CD and the time average configurations of the inclusion complexes indicate that solvent has an important effect on the stability and dynamic structure of the beta-cyclodextrin inclusion complex.
