Peptide-based biomaterials have garnered significant attention recently due to their ability to respond to external stimuli such as heat, light, and pH, thus allowing for controllable release of therapeutics for drug delivery applications and tunable mechanical and chemical properties for tissue engineering and in vitro cell culture applications. In this talk, we will present our atomistic and coarse-grained molecular dynamics (MD) simulation studies of thermoresponsive polypeptides, specifically elastin-like peptides (ELP) and collagen-like peptides (CLP). ELPs are polypeptides that mimic the extracellular matrix protein, elastin, and are composed of repeat units of (VPGXG), where V, P, and G, are valine, proline, and glycine, respectively. The fourth residue, X, is termed the guest residue and can be any amino acid besides proline. Aqueous solutions of ELPs undergo a lower critical solution temperature (LCST)-like phase transition, which means ELPs are soluble below the transition temperature, Tt, and insoluble above Tt. The Tt of ELPs can be tuned via conjugation to other thermoresponsive biomolecules such as CLPs and by varying the identity of the guest residue, X. We use all-atom (AA) and coarse-grained (CG) simulations to show how changes in ELP amino acid sequence impact the LCST-like transition of aromatic-containing ELPs and ELP-CLP conjugates. Using our hydrogen bonding, π-π stacking, and secondary structure analyses obtained from AA simulations and the trends in ELP aggregation obtained from our atomistically-informed CG ELP-CLP model, we are able to explain the experimental observations in Tt of ELP and ELP-CLP conjugates with aromatic guest residues such as tyrosine (Y), phenylalanine (F), and histidine (H) conducted in Dr. Kristi Kiick’s lab at the University of Delaware. Ultimately, this work brings us one step closer to achieving our overarching goal of designing thermoresponsive ELP-based biomaterials with tunable phase transitions at biologically relevant conditions.

Simulation studies of the effect of aromatic guest residue inclusion and placement in ELP-CLP bioconjugates on their solution phase behavior

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.