CAREER: Multiscale Modeling of Nanoparticle-Cell Interactions

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In medical practice, there has long been the desire to achieve selective delivery of drugs to specific malignant cells to maximize therapeutic efficacy and minimize adverse side effects. Traditional drug delivery systems have not been successful in this aspect because they uniformly distribute drugs to the whole body, killing not only the target cells but also the healthy ones. Owing to their small size, ligand-coated nanoparticles (such as carbon nanotubes, quantum dots, dendrimers, etc.) can be efficiently directed to a specific cell type through ligand-receptor interaction and recognition, thus opening new pathways for site-specific drug delivery at the cellular level. This Faculty Early Career Development (CAREER) project aims to probe the nanoparticle-cell interaction mechanisms at the molecular level through a novel multiscale model that links atomistic simulations, meso-scale particle dynamics, continuum mechanics, and chemical kinetics. Critical interrelationships between surface and physical properties of the nanoparticles (particle size, shape, topology, ligand-receptor binding affinity, etc.) and their cellular uptake rate and endocytic pathways will be established. Parametric studies will identify the optimized parameters, which serve as inputs for rational designs of nanoparticle-based drug carriers.Successful completion of the proposed research will pave the way towards the realization of nanoparticle-based site-specific drug delivery systems. The computational tools developed from the proposed research will subsequently aide the research community in addressing other fundamentally important issues at nano-bio interfaces that cannot be explored systematically and quantitatively by experiments alone. The project will provide a multi-level platform for training the next generation of scientists and engineers in nano-bio-technology through direct participation of graduate, undergraduate, and high-school students. Highlights from this exciting research area will be incorporated into special topics lectures that will be offered to both college and high-school students.