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De novo peptide design exhibits great potential in materials engineering, particularly for the use of plastic-binding peptides to help remediate microplastic pollution. There are no known peptide binders for many plastics—a gap that can be filled with de novo design. Current computational methods for peptide design exhibit limitations in sampling and scaling that could be addressed with quantum computing. Hybrid quantum-classical methods can leverage complementary strengths of near-term quantum algorithms and classical techniques for complex tasks like peptide design. This work introduces a hybrid quantum-classical generative framework for designing plastic-binding peptides combining variational quantum circuits with a variational autoencoder network. We demonstrate the framework’s effectiveness in generating peptide candidates, evaluate its efficiency for property-oriented design, and validate the candidates with molecular dynamics simulations. This quantum computing–based approach could accelerate the development of biomolecular tools for environmental and biomedical applications while advancing the study of biomolecular systems through quantum technologies.
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This content will become publicly available on February 1, 2026
Integrating biophysical modeling, quantum computing, and AI to discover plastic-binding peptides that combat microplastic pollution
Methods are needed to mitigate microplastic (MP) pollution to minimize their harm to the environment and human health. Given the ability of polypeptides to adsorb strongly to materials of micro- or nanometer size, plastic-binding peptides (PBPs) could help create bio-based tools for detecting, filtering, or degrading MNP pollution. However, the development of such tools is prevented by the lack of PBPs. In this work, we discover and evaluate PBPs for several common plastics by combining biophysical modeling, molecular dynamics (MD), quantum computing, and reinforcement learning. We frame peptide affinity for a given plastic through a Potts model that is a function of the amino acid sequence and then search for the amino acid sequences with the greatest predicted affinity using quantum annealing. We also use proximal policy optimization to find PBPs with a broader range of physicochemical properties, such as isoelectric point or solubility. Evaluation of the discovered PBPs in MD simulations demonstrates that the peptides have high affinity for two of the plastics: polyethylene and polypropylene. We conclude by describing how our computational approach could be paired with experimental approaches to create a nexus for designing and optimizing peptide-based tools that aid the detection, capture, or biodegradation of MPs. We thus hope that this study will aid in the fight against MP pollution.
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- Award ID(s):
- 2029327
- PAR ID:
- 10636655
- Editor(s):
- Kavraki, Lydia
- Publisher / Repository:
- PNAS Nexus
- Date Published:
- Journal Name:
- PNAS Nexus
- Volume:
- 4
- Issue:
- 2
- ISSN:
- 2752-6542
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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