Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution
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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.
This article is published as Kim, Seung Ha, and Monica H. Lamm. "Multiscale modeling for host-guest chemistry of dendrimers in solution." Polymers 4, no. 1 (2012): 463-485. doi:10.3390/polym4010463. Posted with permission.