Investigating the potential for a limited quantum speedup on protein lattice problems

Abstract

Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optimisation problem, it has been studied as a potential target problem for quantum annealing. Although several experimental implementations have been discussed in the literature, the computational scaling of these approaches has not been elucidated. In this article, we present a numerical study of quantum annealing applied to a large number of small peptide folding problems, aiming to infer useful insights for near-term applications. We present two conclusions: that even naïve quantum annealing, when applied to protein lattice folding, has the potential to outperform classical approaches, and that careful engineering of the Hamiltonians and schedules involved can deliver notable relative improvements for this problem. Overall, our results suggest that quantum algorithms may well offer improvements for problems in the protein folding and structure prediction realm.

Keywords

• quantum annealing
• protein folding
• quantum optimisation
• biophysics
• NISQ