Fundamental and Application of Co-assembly of Peptides and Proteins: Experiment and Computation

Peptides and proteins can co-assemble into various nanostructures based on complementary non-covalent interactions such as electrostatic forces, hydrogen bonding, and hydrophobic associations. These co-assemblies create a design space of functional materials for a wide spectrum of energy, environmental, and biomedical applications. This review focuses on the fundamentals and applications of three co-assembling systems: ultra-short peptides, peptides, and proteins. We will present and discuss experimental studies demonstrating applications in drug delivery, tissue engineering, and biomaterials development. We will also discuss the contribution of computational research, including molecular dynamics simulations and machine learning, to enhance our understanding of assembly mechanisms. Integrating experimental and computational methods would provide crucial insights for understanding and designing robust functional co-assemblies with precisely controlled compositions and properties. These advances would support the development of sophisticated biomaterials for applications ranging from targeted therapeutics to regenerative medicine.