Aitken, Heather2022-04-282022-04-28http://hdl.handle.net/1885/264166With a view to designing selective bio-inspired catalysts, the following thesis seeks to understand and tune the self-assembly of bio-inspired and biological materials and catalysts. The first chapter introduces the concept of self-assembly and its importance in bio-inspired chemistry. In chapter 2, to highlight the role of self-assembly in biology, DNA G-quadruplex formation is simulated using molecular dynamics to determine the structural deformities caused by specific mutations of the human telomerase reverse transcriptase gene which are over-expressed in most cancers. In chapter 3, self-assembly of a model bio-inspired amphiphilic polymer is studied using experimental and computational chemistry techniques. The hydrophobicity and mechanical properties of this dynamic non- covalent material is tuned by altering the monomer ratio and swelling conditions. In chapter 4, the importance of weak non-covalent interactions in catalysing small molecule reactions and determining their selectivity is highlighted using quantum mechanics calculations. Finally in chapter 5, using what we have learned in chapters 2-4, we build a self-assembled enzyme mimic using amphiphilic macromolecules, for selective ester hydrolysis.en-AU202210.25911/Q8X8-PX06