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;

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)
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

Graphical abstract

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

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