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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; in revised form: 31 January 2012 / Accepted: 6 February 2012 / Published: 10 February 2012
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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Kim, S.H.; Lamm, M.H. Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution. Polymers 2012, 4, 463-485.
Kim SH, Lamm MH. Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution. Polymers. 2012; 4(1):463-485.
Kim, Seung Ha; Lamm, Monica H. 2012. "Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution." Polymers 4, no. 1: 463-485.