Synergetic integration of computer-aided design, experimental synthesis, and self-assembly for the rational design of peptide/protein nanofibrils

Abstract As ubiquitous building blocks in natural materials, peptide/protein nanofibrils have unique advantages in tunable structures, robust mechanical properties, and excellent biocompatibility. In addition to the direct use of natural protein nanomaterials, a variety of attempts have been accessed to tailor the hierarchical structures of peptides/proteins. In particular, rational design strategies such as integration of computer-aided design, experimental synthesis, and self-assembly have been widely used to synthesize artificial peptide/protein nanofibrils with the optimized structure-property-function relationships. In this chapter, we first demonstrate computational simulation techniques for the design and identification of peptide/protein sequences and then describe experimental strategies to synthesize and assemble artificial peptides/proteins nanofibrils.