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

Authors: Lee, Inhan; Majoros, Istvan J.; Williams, Christopher R.; Athey, Brian D.; Baker, James R.

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 1, January 2009 , pp. 54-60(7)

Publisher: American Scientific Publishers

Key:

- Free Content

- New Content

- Subscribed Content

- Free Trial Content

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.

Keywords: MOLECULAR DYNAMICS SIMULATIONS; POLY(AMIDOAMINE) DENDRIMERS; MULTI-FUNCTIONAL NANO-THERAPEUTICS

Document Type: Research article

DOI: 10.1166/jctn.2009.1006

Your trusted access to this article has expired.

The full text electronic article is available for purchase. You will be able to download the full text electronic article after payment.

$213.00 plus tax Refund Policy