Chemical and Biological Engineering, Ames Laboratory
Research Focus Area
Advanced and Nanostructured Materials, Catalysis and Reaction Engineering
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.