Molecular Modelling for Tunable Sequence-Structure Design of Bioinspired Materials

Abstract

Biological sequence-defined polymers, such as proteins, have inspired a wide range of synthetic sequence-defined polymers that can be exploited for applications in fields including drug delivery, biomedicine, catalysis, and novel materials development. These synthetic polymers show great opportunity for precise control of single-chain secondary and tertiary structure, multi-unit self-assembly, macromolecular hierarchical design, and overall function through careful tuning of sequence. However, the relationship between sequence, structure, and function in these molecules is often not well understood. Computational modelling in this sphere provides a great opportunity to gain nanoscale-level insight on these systems, understand the driving forces relating molecular sequence, structure, and larger function, and exploit these features for better sequence design. In this work, physics-based simulation models are used to analyze these sequence-structure-function relationships in peptoids and peptides. The knowledge gained from these simulations provides frameworks for understanding the folding of peptoids into helical hairpins as well as interfacial interactions to design better polymers for applications in biomimetic mineralization.