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

Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution

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

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