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.
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]
A molecular Dynamics study of the inclusion of Mono- and disubstituted Benzenes in beta-cyclodextrin
MANUNZA, Bruno Mario Luigi;DEIANA, Salvatore Andrea;
1997-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
