Accelerating Drug Discovery Using Programmable Quantum Simulation

Quantum simulations for determining high-resolution protein structures and accurately estimating ligand binding affinities, two core challenges in drug design.

OWNER

QUANTUM APPROACH

Quantum Simulation

SDGs

CONTRIBUTORS

Harvard University

Massachusetts Institute of Technology

QuEra Computing Inc.

ORIGIN OF CONTRIBUTORS

HOW COULD QUANTUM HELP:

Quantum computing can be used to address these challenges using tailored solutions optimized specifically for quantum simulators based on neutral atom arrays. In early experiments on exotic non-Abelian spin liquid states and digital simulations of a two-dimensional Fermi-Hubbard model, results showed the potential of neutral atom quantum hardware for simulating fermionic systems. Advancements in various directions, including classical methods for capturing strong quantum correlations, and quantum algorithms for simulation of Nuclear Magnetic Resonance (NMR) and electronic structure are promising for addressing these challenges in drug design currently experienced in classical computing. One of the main goals is to further develop simplified models that capture challenging features of the NMR and protein-ligand binding problem.

REFERENCES:

https://arxiv.org/abs/2501.18554

https://www.nature.com/articles/s41567-024-02738-z#Abs1

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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).

Mission:

• 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
• Access for all: Providing global, inclusive and equitable access to a pool of public and private quantum computers and simulators available via the cloud
• Advancing capacity building: Developing educational tools to enable everyone around the world to contribute to the development of quantum computing and make the most of the technology
• Activating multilateral governance for the SDGs: Providing a neutral forum to help shape multilateral governance of quantum computing for the SDGs

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• Inclusivity, global scope
• Enable people from all countries, regardless of whether they have any quantum computing capability of their own, to benefit from and to participate in the development of (i) quantum computing applications that address global challenges, in particular those that are closely related to their own specific challenges, and (ii) the multilateral governance of quantum computing for the SDGs
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• Make openly available the results – outcomes of joint activities related to the OQI mission conducted by the OQI community – to society via open repositories and/or through the use of open licences
• Focus on impact
• Ensure that applications are developed for their quantum computing potential to tackle real-world problems that will benefit humanity
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