multiscale modeling for host-guest chemistry of dendrimers in solution多尺度建模的树枝状分子主客体化学解决方案.pdfVIP

Polymers 2012, 4, 463-485; doi:10.3390/polym4010463 OPEN ACCESS polymers ISSN 2073-4360 /journal/polymers Review Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution Seung Ha Kim and Monica H. Lamm ⋆ Department of Chemical and Biological Engineering, Iowa State University, Ames, IA 50011, USA ⋆ Author to whom correspondence should be addressed; E-Mail: mhlamm@; Tel.: 515-294-6533; Fax: 515-294-2689. 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