Computational design of peptidic materials*

Biopolymers open routes to well structured, highly functional materials. The programmability available with sequence-specific biopolymers opens new frontiers in the development of polymer-based materials. Herein we focus on the design of assembling peptides, which require the subtle engineering of noncovalent as well as covalent interactions. Theoretical and computational methods accelerate the identification of amino acid sequences consistent with desired structures and functions. The methods leverage concepts from statistical mechanics and address the structural complexity of proteins and their many possible amino acid sequences. Computationally designed peptide-based systems include self-assembling materials having well-defined lattice structures, linear nanostructures of variable rigidity, and composites comprising peptides and nanoparticles.