Host: Assoc. Prof. Amy Shen, Mechanical Engineering
Title: "Simulation and informatics approaches for modeling in nanomedicine"
Nanomedicine deals with the development and biomedical application of nanotechnology-based methods and products which enable the research and development of nanoparticles and other nanomaterials for biomedical applications that have the potential to improve the diagnosis and treatment of diseases. This talk will focus on two very different approaches to modeling in nanomedicine. The first approach focuses on coarse-graining challenges in modeling systems at the nanoscale. Implicit solvent models are important components of nanoscale simulation methodology due to their efficiency and dramatic reduction of dimensionality. However, such models are often constructed in an ad hoc manner with an arbitrary decomposition and specification of the polar and nonpolar components. We have developed a new free energy functional which combines both polar and nonpolar solvation terms in a common self-consistent framework. Upon variation, this new free energy functional yields the traditional Poisson-Boltzmann equation as well as a new geometric flow equation. These equations have been used to calculate the solvation energies of small polar molecules to assess the performance of this new methodology and are now being scaled up to look at much larger molecular assemblies. The second approach focuses on informatics challenges in modeling nanoscale systems. While nanotechnology has the potential to revolutionize biomedicine, very little is known about the relationship between nanomaterial composition, structure, and biological activity. Research into these relationships is hindered by the tremendous complexity in nanomaterial formulations and the diversity of characterization data generated in pre-clinical and clinical studies. Our research has focused on the development of informatics tools to facilitate modeling of nanomaterial biological activity in the face of such data complexity and diversity. Our initial applications of this work have focused on nanoparticle immune response and toxicity in model systems.