Characterizing Synthetic Random Heteropolymers through Simulation

Synthetic random heteropolymers have complex properties that make them capable of interfacing favorably with proteins and mimicking biomolecular systems. Atomistic molecular dynamics simulations allow the investigation of these random heteropolymers assembled in solution at the nanoscale, bridging the gap between angstrom-scale NMR and bulk characterization. Here, we present the impact of composition, molecular weight, and solvent environment on a single-chain methacrylate-based synthetic heteropolymer system. Our findings show that while a wide variety of individual sequences exist in a random heteropolymer system, their physicochemical properties are dominated by the overall compositions and monomer arrangements that arise from the synthesis process, making their properties generally tunable. The detailed understanding of the effect of composition and environment on polymer behavior we provide enables heteropolymer design for a variety of polymer nanoparticle applications.