Understanding soft matter behavior via nano-scale dynamics from simulation and scattering

Synopsis

Biopolymers have properties that enable them to execute complex functions and interact in unique ways. The conventional paradigm that sequence defines structure and structure, in turn, dictates biological function has enabled many advancements. However, structural information is only one part of how biomaterials function, and dynamics also play a significant role. In this talk, I will share how simulations and experiments can be used to better understand soft matter. First, I use molecular dynamics simulations to inform the behavior of bio-inspired random heteropolymers which interact with and mimic native proteins. The results show that molecular properties scale predominantly with composition rather than particular sequence motifs and illuminate the impact of polymer environment on its assembly and reconfiguration. Our characterization, leveraging analysis techniques from both polymer physics and protein sciences, provides avenues for processing and informs protein-mimetic capabilities. I will then share experimental work quantifying the dynamics of lipid nanoparticles for drug delivery. Specifically, I use time-resolved small-angle neutron scattering to investigate how environmental changes experienced during storage and delivery impact inter-particle molecular exchange. Such information can enable formulation optimization to improve both storage conditions and transfection efficiency. Through both techniques, I provide information that—beyond what is possible with structural analysis alone—furthers the goal of designing and, ultimately, controlling biomaterial function.