Protein Solvation Pipeline

Quantum simulation within a hybrid quantum-classical pipeline to solve the molecule hydration problem.

OWNER

QUANTUM APPROACH

Simulation

SDGs

CONTRIBUTORS

Pasqal

Qubit Pharamceuticals

Unitary Foundation

ORIGIN OF CONTRIBUTORS

HOW COULD QUANTUM HELP:

Predicting hydration sites within buried protein pockets is a complex but essential task for accurate simulations in structure-based drug discovery. Specifically, water molecules can significantly influence how a target protein interacts with a ligand, and inadequate modeling of protein hydration is a known limitation in accurately predicting protein-ligand binding affinities. As a result, the goal is to use quantum computing to increase precise and efficient prediction of these interactions, which remain critical steps in the drug discovery process.

REFERENCES:

https://arxiv.org/abs/2506.20587v1

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I abide to OQIs values and openness principles.

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OQI Partners are institutions that benefit from peer recognition for their scientific contributions or impact expertise.

Requirements:

Either have served as OQI’s spearheading partners during its incubation phase or have consistently engaged resources to OQI’s work as OQI members for at least a year
Commit to co-shape the OQI’s unique value propositions for the three years of the pilot throughout the 4A’s
Are vetted by the OQI Advisory Committee
Abide to OQI’s values and openness principles

OQI Members are institutions that benefit from peer recognition for their scientific contributions or their impact expertise.

Requirements:

Have disclosed their governance structure
Commit to actively contribute on at least one of the 4A’s assiduously for at least one year
Have appointed at least one expert from their institution as focal point of contact for OQI and contributor to its working groups
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Qualify for partner level after having demonstrated their commitment for at least one year

OQI Friends are individuals (such as experts from the private or public sector, countries, citizens) who are committed to open science, inclusivity and all values as set out in OQI’s charter and associate themselves with the OQI.

Friends socialise the OQI to their communities.

Downloadable PDF version of Charter

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

Values:

• 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
• Openness
• Share experiences, knowledge, and methods for the benefit of all, following Open Science best practice
• 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
• Consider and balance their ethical, legal, and societal implications
• Independence
• Enable everyone to participate free from individual, national, corporate or any other agendas
• Develop applications with a technology neutral approach.
• Collaboration
• Foster a community of diverse expertise, backgrounds and geographies, enabled by international cooperation and diplomacy