Interactive Design Strategy for a Multi-Functional PAMAM Dendrimer-Based Nano-Therapeutic Using Computational Models and Experimental Analysis.

TitleInteractive Design Strategy for a Multi-Functional PAMAM Dendrimer-Based Nano-Therapeutic Using Computational Models and Experimental Analysis.
Publication TypeJournal Article
Year of Publication2009
AuthorsLee, Inhan, Majoros Istvan J., Williams Christopher R., Athey Brian D., and Baker James R.
JournalJ Comput Theor Nanosci
Volume6
Issue1
Pagination54-60
Date Published2009
ISSN1546-1955
Abstract

Molecular dynamics simulations of nano-therapeutics as a final product and of all intermediates in the process of generating a multi-functional nano-therapeutic based on a poly(amidoamine) (PAMAM) dendrimer were performed along with chemical analyses of each of them. The actual structures of the dendrimers were predicted, based on potentiometric titration, gel permeation chromatography, and NMR. The chemical analyses determined the numbers of functional molecules, based on the actual structure of the dendrimer. Molecular dynamics simulations calculated the configurations of the intermediates and the radial distributions of functional molecules, based on their numbers. This interactive process between the simulation results and the chemical analyses provided a further strategy to design the next reaction steps and to gain insight into the products at each chemical reaction step.

DOI10.1166/jctn.2009.1006
Alternate JournalJ Comput Theor Nanosci
PubMed ID20700476
PubMed Central IDPMC2917823
Grant ListN01 CO027173 / CO / NCI NIH HHS / United States