2024 AIChE Annual Meeting

Engineering Beta Sheet Peptide Structures or Lack Thereof through Computational Design and Experimental Testing

Recent advancements in peptide engineering focuses on creating and designing beta sheet structures for nanomaterials and biomedical applications. I have explored anti-parallel beta sheets through computational design, emphasizing the challenges in distinguishing between different beta sheet conformations. I further built on this by designing parallel β-sheet nanofibrils using Monte-Carlo simulations, demonstrating that computational methods can differentiate between parallel and anti-parallel structures.

Furthermore, I was able to expand this research to include bioactive domains in β-sheet peptides for hydrogel applications in wound healing and other biomedical uses. They identified three potential outcomes for peptide self-assembly mentioned below.

1: Formation of nanofibers with beta sheets covering bioactive domains, allowing receptor binding.

2: Beta sheets blocking bioactive domains, preventing receptor interaction.

3: Bioactive domains interfering with self-assembly, resulting in no nanofibers.

This research integrates computational design with experimental validation to engineer peptides with desired structural and functional properties. I focused on Transmission Electron Microscopy (TEM) which is crucial for revealing atomic details, bridging the gap between molecular design and practical applications in nanomaterials and biomedicine.