Protein Structure Prediction Using the Face-Centered Cubic Lattice

Quantum optimisation approach to more accurately predict protein structure using the face-centered cubic lattice model.

OWNER

QUANTUM APPROACH

Optimisation

SDGs

CONTRIBUTORS

Cleveland Clinic

IBM Quantum

ORIGIN OF CONTRIBUTORS

HOW COULD QUANTUM HELP:

Protein Structure Prediction (PSP) is a crucial problem in biology and medicine, as knowing the structures of proteins is essential for understanding biological functions and disease mechanisms. Classical computational methods, like molecular dynamics simulations and other ab initio PSP methods, remain computationally expensive and with limited scaling possibilities.

Two quantum methods, Variational Quantum Eigensolver with constraints (VQEC) and a polynomial fitting approach (PolyFit), are used to solve the PSP problem on a face-centered cubic (FCC) lattice, which enables more realistic modeling of protein conformations by including additional directions and turn angles for protein representations, as opposed to tetrahedral lattices with limited representational flexibility, that cannot suitably predict secondary protein structures.

REFERENCES:

https://arxiv.org/pdf/2507.08955

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Description:

The Open Quantum Institute (OQI) is a multilateral governance initiative that promotes global and inclusive access to quantum computing and the development of applications for the benefit of humanity. As a novel science diplomacy instrument, it brings together research, diplomacy, private sector and philanthropy stakeholders. OQI is hosted by CERN during its pilot phase (2024-2026).

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• Accelerating applications for humanity: Realising the full potential of quantum computing to have the widest possible societal impact by accelerating the development of use cases geared towards achieving the United Nations’ Sustainable Development Goals (SDGs) and succeeding framework , thanks to the combined forces of researchers, developers and entrepreneurs from academia and private sector as well as the United Nations, and large NGOs
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