Campus Units

Chemical and Biological Engineering, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2012

Journal or Book Title

polymers

Volume

4

Issue

1

First Page

463

Last Page

485

DOI

10.3390/polym4010463

Abstract

Dendrimers have been widely used as nanostructured carriers for guest species in a variety of applications in medicine, catalysis, and environmental remediation. Theory and simulation methods are an important complement to experimental approaches that are designed to develop a fundamental understanding about how dendrimers interact with guest molecules. This review focuses on computational studies aimed at providing a better understanding of the relevant physicochemical parameters at play in the binding and release mechanisms between polyamidoamine (PAMAM) dendrimers and guest species. We highlight recent contributions that model supramolecular dendrimer-guest complexes over the temporal and spatial scales spanned by simulation methods ranging from all-atom molecular dynamics to statistical field theory. The role of solvent effects on dendrimer-guest interactions and the importance of relating model parameters across multiple scales is discussed.

Comments

This article is published as Kim, Seung Ha, and Monica H. Lamm. "Multiscale modeling for host-guest chemistry of dendrimers in solution." Polymers 4, no. 1 (2012): 463-485. doi:10.3390/polym4010463. Posted with permission.

Creative Commons License

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

Copyright Owner

The Authors

Language

en

File Format

application/pdf

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