A new application of BINDesignER/PARCE!

Herein, we compared the ability of linear and cyclic peptides generated in silico to target different protein sites: internal pockets and solvent-exposed sites. We selected human lysozyme (HuL) as a model target protein combined with the computational evolution of linear and cyclic peptides. The computational results demonstrated that cyclic peptides constitute the optimal choice for solvent exposed sites, while both linear and cyclic peptides are capable of targeting the HuL pocket effectively.

C. Cantarutti, C. Vargas, C. Dogmo, M. Dumoulin, C. Santambrogio, R. Grandori, S. Lamanna, D. Marasco, G. Scoles, M.A. Soler, A. Corazza, S. Fortuna
Insights on peptides topology in the computational design of protein ligands: the example of lysozyme binding peptides
Phys. Chem. Chem. Phys., 2021, 23, 23158-23172.