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Keywords:

  • computational design;
  • helical peptides;
  • protein/peptide drug;
  • protein–protein interactions;
  • TNFα
Thumbnail image of graphical abstract

Find and bind: A computational strategy for designing single-helical peptides that can bind to a target protein was developed. After identification of potential helix-binding positions, sequences and binding conformations were derived theoretically, and explored by experimental screening. This method was successfully applied in designing peptide inhibitors for a therapeutic target, tumor necrosis factor-α (TNFα).