Designing microplastic-binding peptides with a variational quantum circuit–based hybrid quantum-classical approach
Raul Conchello Vendrell, Akshay Ajagekar, Michael T. Bergman, Carol K. Hall, Fengqi You
Abstract
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.