Next Article in Journal
Enzymatic Synthesis and Crosslinking of Novel High Molecular Weight Polyepoxyricinoleate
Next Article in Special Issue
Synthetic Strategies towards Fullerene-Rich Dendrimer Assemblies
Previous Article in Journal
In Situ and Ex Situ Syntheses of Magnetic Liquid Crystalline Materials: A Comparison
Previous Article in Special Issue
Polysilane Dendrimers
Article Menu

Article Versions

Export Article

Open AccessReview
Polymers 2012, 4(1), 463-485; doi:10.3390/polym4010463

Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution

Department of Chemical and Biological Engineering, Iowa State University, Ames, IA 50011, USA
Author to whom correspondence should be addressed.
Received: 15 December 2011 / Revised: 31 January 2012 / Accepted: 6 February 2012 / Published: 10 February 2012
(This article belongs to the Special Issue Dendrimers and Hyperbranched Polymers)
Download PDF [8858 KB, uploaded 13 February 2012]   |  


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.
Keywords: multiscale modeling; dendrimer simulations; host-guest chemistry multiscale modeling; dendrimer simulations; host-guest chemistry

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Kim, S.H.; Lamm, M.H. Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution. Polymers 2012, 4, 463-485.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Polymers EISSN 2073-4360 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top