Campus Units
Chemical and Biological Engineering, Ames Laboratory
Document Type
Article
Research Focus Area
Advanced and Nanostructured Materials, Catalysis and Reaction Engineering
Publication Version
Published Version
Publication Date
2-10-2012
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.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Copyright Owner
The Authors
Copyright Date
2012
Language
en
File Format
application/pdf
Recommended Citation
Kim, Seung Ha and Lamm, Monica H., "Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution" (2012). Chemical and Biological Engineering Publications. 291.
https://lib.dr.iastate.edu/cbe_pubs/291
Included in
Biochemical and Biomolecular Engineering Commons, Catalysis and Reaction Engineering Commons, Nanoscience and Nanotechnology Commons, Polymer Science Commons
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.