Multi-scale Simulations of Particle-Polymer Hybrid Materials
Designing materials capable of intelligent autonomic response to applied deformation is desirable in many applications. We borrow concepts of design from biological systems to establish design criteria for such materials. Specifically, structural biological materials use organizational hierarchy and particle-fiber hybrid components as motifs to form networks with desirable features. We examine synthetic particle-polymer hybrid material networks with similar motifs via multi-scale simulations. We build models and simulation tools employing concepts from mechanochemistry, self-consistent-field theory and polymer physics.
Gene Regulation: Polymer Theory and Simulations Perspective
Identifying pathways to gene regulation is a key research area in molecular cell biology. While the biochemical pathways for expression and control can be complex, they manifest at the gene locus scale and genome scale in terms of conformation changes. Such conformation changes are known to play an important role in bringing together promoter and enhancers for gene activation, regulation and recombination. We develop polymer theory and simulations to examine the role of gene locus and genome scale conformation changes in order to obtain insights for repair and control of gene expression and ultimately the cell response.