Enhancing computational peptide therapeutic design with quantum chemistry and quantum computing

Advances in synthetic chemistry have greatly increased the number of amino acid and amino acid-like monomers that can be incorporated into a synthetic heteropolymer, creating exciting opportunities for the rational design of peptide and peptide-like drugs, nanomaterials, and catalysts.In recent years, we have worked to generalize the Rosetta software suite to permit its application to the design of synthetic peptides and heteropolymers built from non-canonical amino acids and other artificial building-blocks, and to allow validation of designs by simulation of molecules' folding properties and propensities [1][2][3][4][5][6][7].Examples of synthetic peptides designed with our pipeline and validated by X-ray crystallography or NMR spectroscopy are shown in Fig. 1.