Biomaterials are an important source of inspiration for the development of strong and tough materials. Many improved and optimized synthetic materials have been recently developed utilizing this bioinspiration concept. Using side-chain-to-side-chain polymerization of cyclic β-peptide rings, a novel class of nanomaterials was recently introduced with outstanding mechanical properties such as toughness values greater than natural silks. In this work, molecular dynamics is used to understand the mechanics of side-chain-to-side-chain polymerization of cyclic β-peptide rings. Unbiased steered molecular dynamics simulations are used to show the difference in the strength of polymerized and unpolymerized processing of similar cyclic rings. The simulations are performed both in aqueous and vacuum environments to capture the role of water on the mechanical properties of the cyclic peptides. Our results show that unpolymerized peptides behave like brittle material, whereas polymerized ones can withstand some stress after initial failure with large values of strain-to-failure. Finally, we have shown that the strength of cyclic peptides in water is higher than in a vacuum.
Keywords: biomaterials; mechanical strength; molecular dynamics simulation; peptide unfolding.