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arXiv · 2311.04186

Resource analysis of quantum algorithms for coarse-grained protein folding models

Hanna Linn·Isak Brundin·Laura García-Álvarez·Göran Johansson
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Abstract

Protein folding processes are a vital aspect of molecular biology that is hard to simulate with conventional computers. Quantum algorithms have been proven superior for certain problems and may help tackle this complex life science challenge. We analyze the resource requirements for simulating protein folding on a quantum computer, assessing this problem's feasibility in the current and near-future technological landscape. We calculate the minimum number of qubits, interactions, and two-qubit gates necessary to build a heuristic quantum algorithm with the specific information of a folding problem. Particularly, we focus on the resources needed to build quantum operations based on the Hamiltonian linked to the protein folding models for a given amino acid count. Such operations are a fundamental component of these quantum algorithms, guiding the evolution of the quantum state for efficient computations. Specifically, we study course-grained folding models on the lattice and the fixed backbone side-chain conformation model and assess their compatibility with the constraints of existing quantum hardware given different bit-encodings. We conclude that the number of qubits required falls within current technological capabilities. However, the limiting factor is the high number of interactions in the Hamiltonian, resulting in a quantum gate count unavailable today.

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Hanna Linn, Isak Brundin, Laura García-Álvarez, Göran Johansson. 2023-12-18. Resource analysis of quantum algorithms for coarse-grained protein folding models. https://doi.org/10.1103/physrevresearch.6.033112

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