Coarse-Grained Modeling and Simulations of Thermoresponsive Biopolymers and Polymer Nanocomposites with Specific and Directional Interactions

We present our recent work on development in coarse-grained models to investigate materials made of synthetic and biological polymers with chemistries that have specific and directional molecular interactions. These coarse-grained models address an existing need within the field of polymer simulations for models that can capture the small scale, specific and directional interactions alongside longer, macromolecular/polymeric length and time scales. In particular, we describe our recent work developing and using coarse-grained models that allow us to simulate experimentally relevant systems of oligomers of nucleic acids (e.g., DNA, RNA, etc.), collagen-mimetic peptides or collagen-like peptides and polymer nanocomposites. We organize this chapter in three sections with each section independently focused on each of these three topics. In each section, we present a background subsection where we describe briefly relevant literature from other researchers on the topic, followed by subsections describing our model, simulation and analyses methods, a subsection describing key results achieved using simulations with these models, and conclude with a limitations and potential future directions subsection.