Combining simulations and experiments for the molecular engineering of multifunctional collagen mimetic peptide-based materials.

ABSTRACT: Assembling peptides allow the creation of structurally complex materials, where amino acid selection influences resulting properties. We present a synergistic approach of experiments and simulations for examining the influence of natural and non-natural amino acid substitutions via incorporation of charged residues and a reactive handle on the thermal stability and assembly of multifunctional collagen mimetic peptides (CMPs). Experimentally, we observed inclusion of charged residues significantly decreased the melting temperature of CMP triple helices with further destabilization upon inclusion of the reactive handle. Atomistic simulations of a single CMP triple helix in explicit water showed increased residue-level and helical structural fluctuations caused by the inclusion of the reactiv

SUBMITTER: Hilderbrand AM 

PROVIDER: S-EPMC8849569 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature