title: Similarities and differences between cyclodextrin-sodium dodecyl sulfate host-guest complexes of different stoichiometries: molecular dynamics simulations at several temperatures.
abstract: An extensive dynamic and structural characterization of the supramolecular complexes that can be formed by mixing α-, β-, and γ-cyclodextrin (CD) with sodium dodecyl sulfate (SDS) in water at 283, 298, and 323 K was performed by means of computational molecular dynamics simulations. For each CD at the three temperatures, seven different initial conformations were used, generating a total of 63 trajectories. The observed stoichiometries, intermolecular distances, and relative orientation of the individual molecules in the complexes, as well as the most important interactions which contribute to their stability and the role of the solvent water molecules were studied in detail, revealing clear differences and similarities between the three CDs. Earlier reported findings in the inclusion complexes field are also discussed in the context of the present results. For any of the three native cyclodextrins, the CD(2)SDS(1) species in the head-to-head conformation appears to be a promising building block for nanotubular aggregates both in the bulk and at the solution/air interface, as earlier suggested for the case of α-CD. Moreover, the observed noninclusion arrangements involving β-CD are proposed as the seed for the premicellar (β-CD)-induced aggregation of SDS described in the literature.
authors.affiliation: Departamento de Física Aplicada, Facultad de Física, Universidad de Santiago de Compostela, Campus Vida, E-15782 Santiago de Compostela, Spain.
authors.forename: Pilar
authors.initials: P
authors.lastname: Brocos
authors.forename: Norma
authors.initials: N
authors.lastname: Díaz-Vergara
authors.forename: Xavier
authors.initials: X
authors.lastname: Banquy
authors.forename: Silvia
authors.initials: S
authors.lastname: Pérez-Casas
authors.forename: Miguel
authors.initials: M
authors.lastname: Costas
authors.forename: Angel
authors.initials: A
authors.lastname: Piñeiro
mesh_terms: D056004:Molecular Dynamics Simulation; D012964:Sodium / Q000737:chemistry; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013696:Temperature; D013997:Time Factors; D047391:alpha-Cyclodextrins / Q000737:chemistry*; D047392:beta-Cyclodextrins / Q000737:chemistry*; D047408:gamma-Cyclodextrins / Q000737:chemistry*
chemical_list: D047391:alpha-Cyclodextrins; D047392:beta-Cyclodextrins; D047408:gamma-Cyclodextrins; D012967:Sodium Dodecyl Sulfate; D012964:Sodium; C031215:betadex; C023792:gamma-cyclodextrin; C032613:alpha-cyclodextrin