title: An effective simulation of aqueous micellar aggregates by computational models.
abstract: We have computationally studied the interaction modes, localization and orientation of a benzene (Bz) molecule on the surface of micelles formed by cetyltrimethylammonium salts CTAX. Experimental 1H-NMR data on complexation shifts induced by Bz on the polar head hydrogens and on the adjacent methylene hydrogens of CTAX have been interpreted using a computational approach that combines an automatic molecular docking procedure with a calculation module that accounts for NMR complexation shifts due to ring current diamagnetic anisotropy. Three different models were used to reduce the complexity of the micellar system. Computational results, in good agreement with available experimental data, point to a preferential localization of the Bz molecule along the CTAX alkyl tail, about 3.9 angstroms away from the charged nitrogen. The Bz molecular plane is predicted perpendicular to the C-H bonds of the alkyl tail. The good results obtained with the simplest model suggest that it could be used to study more complex systems involving surfactants endowed with molecular recognition or catalytic abilities.
authors.affiliation: Dipartimento di Scienze del Farmaco, Università G. d'Annunzio, Via dei Vestini 31, 66013, Chieti, Italy.
authors.forename: Guido
authors.initials: G
authors.lastname: Angelini
authors.forename: Giorgio
authors.initials: G
authors.lastname: Cerichelli
authors.forename: Simona
authors.initials: S
authors.lastname: Cerritelli
authors.forename: Marco
authors.initials: M
authors.lastname: Pierini
authors.forename: Gabriella
authors.initials: G
authors.lastname: Siani
authors.forename: Claudio
authors.initials: C
authors.lastname: Villani
mesh_terms: D002384:Catalysis; D002593:Cetrimonium Compounds / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008823:Micelles; D008958:Models, Molecular; D014867:Water
chemical_list: D002593:Cetrimonium Compounds; D008823:Micelles; D014867:Water