Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study. Academic Article

abstract

• Classical molecular dynamics simulations and density functional theory calculations are performed to obtain insights about the attachment of the copper(II) ion to the lowest generation poly(amido-amine) dendrimer, G0-OH, in aqueous solutions. Various initial configurations of the ion relative to the dendrimer sites are tested and it is concluded that both the solvent as well as-in a lesser degree for low generation dendrimers-the folding of the dendrimer branch play an important role in copper(II) ion complexation. The presence of solvent and branch folding retain the ion close to the atomic binding sites consisting mainly of amide oxygen as well as hydroxyl oxygen but also tertiary amine nitrogen. A discussion of currently available experimental results in Cu(II) complexation in larger generation dendrimers is provided.

authors

• Balbuena, Perla

published proceedings

• J Phys Chem B

author list (cited authors)

• Tarazona-Vasquez, F., & Balbuena, P. B.

citation count

• 17

complete list of authors

• Tarazona-Vasquez, Francisco||Balbuena, Perla B

publication date

• June 2005

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter  Journal

keywords

• Amides
• Cations
• Computer Simulation
• Copper
• Dendrimers
• Free Radicals
• Hydroxylation
• Models, Molecular
• Molecular Structure
• Polyamines
• Solvents
• Time Factors
• Water

PubMed Central ID

• 16852543

Digital Object Identifier (DOI)

• 10.1021/jp051469p

start page

• 12480

end page

• 12490

volume

• 109

issue

• 25

URL

• http://dx.doi.org/10.1021/jp051469p