Chemical and Biological Engineering, Ames Laboratory
Journal or Book Title
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.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Kim, Seung Ha and Lamm, Monica H., "Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution" (2012). Chemical and Biological Engineering Publications. 291.