A perspective on protein structure prediction using quantum computers

Abstract

Despite the recent advancements by deep learning methods such as AlphaFold2, \textit{in silico} protein structure prediction remains a challenging problem in biomedical research. With the rapid evolution of quantum computing, it is natural to ask whether quantum computers can offer some meaningful benefits for approaching this problem. Yet, identifying specific problem instances amenable to quantum advantage, and estimating quantum resources required are equally challenging tasks. Here, we share our perspective on how to create a framework for systematically selecting protein structure prediction problems that are amenable for quantum advantage, and estimate quantum resources for such problems on a utility-scale quantum computer. As a proof-of-concept, we validate our problem selection framework by accurately predicting the structure of a catalytic loop of the Zika Virus NS3 Helicase, on quantum hardware.

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• Quantum-machine-assisted Drug Discovery
• Simulating spin biology using a digital quantum computer: Prospects on a near-term quantum hardware emulator
• RinQ: Towards predicting central sites in proteins on current quantum computers
• A Quantum Framework for Protein Binding-Site Structure Prediction on Utility-Level Quantum Processors
• Quantum Annealing Algorithms for Estimating Ising Partition Functions
• Exploring Quantum Annealing for Coarse-Grained Protein Folding