The interaction between parathion and beta-cyclodextrin was investigated by Molecular Dynamics. Several in vacuo trajectories were calculated for the system imposing a 1:1 stoichiometry. The influence of the solvent and temperature was considered. The results account for the formation of adducts which are stable at room temperature and involve mainly the nitrophenoxy group of the guest molecules which interacts with the hydrophobic cavity of the host by van der Waals forces.
The interaction between parathion and beta-cyclodextrin was investigated by Molecular Dynamics. Several in vacuo trajectories were calculated for the system imposing a 1:1 stoichiometry. The influence of the solvent and temperature was considered. The results account for the formation of adducts which are stable at room temperature and involve mainly the nitrophenoxy group of the guest molecules which interacts with the hydrophobic cavity of the host by van der Waals forces.
A molecular modelling study on the interaction between beta-cyclodestrin and the organophosphorothionate pesticide parathion / Deiana, Salvatore Andrea; Pintore, M; Gessa, C.; Manunza, Bruno Mario Luigi. - In: GLYCOCONJUGATE JOURNAL. - ISSN 0282-0080. - 15:3(1998), pp. 293-296. [10.1023/A:1006953230364]
A molecular modelling study on the interaction between beta-cyclodestrin and the organophosphorothionate pesticide parathion
DEIANA, Salvatore Andrea;MANUNZA, Bruno Mario Luigi
1998-01-01
Abstract
The interaction between parathion and beta-cyclodextrin was investigated by Molecular Dynamics. Several in vacuo trajectories were calculated for the system imposing a 1:1 stoichiometry. The influence of the solvent and temperature was considered. The results account for the formation of adducts which are stable at room temperature and involve mainly the nitrophenoxy group of the guest molecules which interacts with the hydrophobic cavity of the host by van der Waals forces.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
