Quantum computing for covalent inhibitors in drug discovery

Quantum simulations for developing Quantum-Enhanced Density Functional Theory (QE-DFT) to accelerate covalent inhibitor drug discovery, specifically targeting Myotonic Dystrophy type 1 (DM1).

OWNER

QUANTUM APPROACH

Quantum Simulation

SDGs

CONTRIBUTORS

University of Nottingham

Phasecraft

QuEra Computing Inc.

ORIGIN OF CONTRIBUTORS

HOW COULD QUANTUM HELP:

Myotonic dystrophy is a genetic condition that causes progressive muscle weakness and wasting. It is the most frequent form of muscular dystrophy in adults worldwide, with an estimated 6,500 people affected in the UK. Quantum-enhanced atomistic modeling can be integrated into multiscale quantum chemical simulations, using quantum circuits tailored to neutral atom quantum computers. Research has demonstrated quantum-enhanced density functional theory simulations, alongside quantum emulation, that built the largest known database of molecular classical data, quantum Hamiltonians, and circuits, with many ground state properties computed through emulation. These results and resources enable the training of transferable models, establishing a scalable path toward large-scale, quantum-enhanced simulations of full drug molecules interacting with proteins. More accurate simulations of these interactions and their biochemical processes could hope to enhance treatments for the genetic conditions myotonic dystrophy.

REFERENCES:

https://pubs.acs.org/doi/10.1021/acs.jpclett.5c01680

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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
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• Inclusivity, global scope
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