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

Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution

Received: 15 December 2011; in revised form: 31 January 2012 / Accepted: 6 February 2012 / Published: 10 February 2012
(This article belongs to the Special Issue Dendrimers and Hyperbranched Polymers)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
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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.

AMA Style

Kim SH, Lamm MH. Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution. Polymers. 2012; 4(1):463-485.

Chicago/Turabian Style

Kim, Seung Ha; Lamm, Monica H. 2012. "Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution." Polymers 4, no. 1: 463-485.

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