COLL 70 |
| Mamadou Diallo, Prabal Maiti, Tahir Çagin, and William A Goddard III. Materials and Process Simulation Center, Beckman Institute, California Institute of Technology, and Department of Civil Engineering, Howard University, 1200 East California Boulevard, Pasadena, CA 91125 |
| Dendrimers are highly branched nanostructures with controlled composition, size and shape. Poly(amidoamine) (PAMAM) dendrimers possess functional nitrogen and amide groups arranged in regular “branched upon branched” patterns. This high density of nitrogen ligands along with the possibility of attaching various functional groups such as carboxyl, hydroxyl, etc to PAMAM dendrimers make them particularly attractive as high capacity chelating agents for metal ions. Several investigators have used Cu(II) as probe to characterize metal ion binding to PAMAM dendrimers in aqueous solutions. However, to the best of our knowledge, no quantitative model of Cu(II) binding to PAMAM dendrimers has been published to date. This paper describes the formulation and evaluation of a multiscale model of Cu(II) binding to PAMAM dendrimers with terminal NH2 groups in aqueous solutions. This model combines Tanford’s theory of solute binding to macromolecules with molecular dynamics (MD) simulations of Cu(II) and H2O binding to Gx-NH2 PAMAM dendrimers. At low metal ion-dendrimer loadings, the predicted extent of binding of Cu(II) agrees very well with its measured extent of binding in aqueous solutions of Gx-NH2 PAMAM dendrimers at neutral pH. |
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Nanoscience and Nanotechnology
2:00 PM-5:15 PM, Sunday, March 28, 2004 Marriott -- Grand Ballroom K, Oral
Division of Colloid and Surface Chemistry |