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Pharmaceutical nanotechnology, or nanomedicine, involves the development of nanoscale carriers (or nanovectors) to achieve targeted drug delivery and gene therapy. Nanovector structures can be optimized to protect their cargos and to target their delivery to relevant sites in the body. A rational design approach for improving the performance of these devices depends on a detailed knowledge of structure-function relationships. Molecular dynamics simulation, using a combination of all-atom as well as more coarse-grained modeling techniques, provides structural insights that cannot be obtained experimentally. Our current research involves modeling the structure of the protective polymer coating of drug delivery liposomes (DDLs) to better understand and predict interactions with targeting ligands and behavior in the bloodstream. Other projects include characterizing surface structure of novel liver-targeting DDLs, specific details of DNA–dendrimer interactions in relation to gene therapy, complement activation of nanovectors, and the structuring of hydrophobin protein covering layers for nanoparticles. In the past we have also used computational modeling to gain pharmacologically relevant insights into the structure and function of prolyloligopeptidase, an important drug target. The long-term goal of our research is to provide a framework that relates molecular structure with function in nanovector-based therapies and to guide the experimental development of new therapies.

Publications