A molecular Dynamics study of the inclusion of Mono- and disubstituted Benzenes in beta-cyclodextrin
Academic Article
Publication Date:
1997
Short description:
A molecular Dynamics study of the inclusion of Mono- and disubstituted Benzenes in beta-cyclodextrin / Manunza, Bruno Mario Luigi; Deiana, Salvatore Andrea; Pintore, M; Gessa, C.. - In: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. - ISSN 1093-3263. - 15:2(1997), pp. 79-81. [10.1016/S1093-3263(97)00001-6]
abstract:
The interaction between beta-cyclodextrin and five mono- and disubstituted benzenes in water was investigated by means of molecular dynamics. The trajectories were calculated for each system, imposing a 1:1 host-guest stoichiometry with 512 water molecules. Periodic boundary conditions were adopted. The results account for the formation of stable adducts and the predicted geometry agrees with experimental circular dichroism data.
Iris type:
1.1 Articolo in rivista
Keywords:
cyclodextrin; nitrobenzenes; molecular dynamics
List of contributors:
Manunza, Bruno Mario Luigi; Deiana, Salvatore Andrea; Pintore, M; Gessa, C.
Published in: