Call for Quantum Computing for Metallophores Campaign, FY 2027

The Environmental Molecular Sciences Laboratory (EMSL) invites researchers to submit project proposals to participate in the Quantum Computing for Metallophores Community Science Campaign. This campaign is focused on applying hybrid classical-quantum computing approaches to understand metallophores, which are small, high-affinity metal-binding molecules that play critical roles in microbial metal acquisition. Participants will collaborate with EMSL scientists to evaluate computational approaches for predicting metal-binding behavior, structure, and reactivity and help establish community benchmarks for emerging quantum-enabled molecular science workflows.

Project proposals should contribute to the campaign's broad goal of evaluating how hybrid classical-quantum computing approaches can reliably predict the metal-binding properties of microbial metallophores. For more information, refer to the description at the Quantum Computing for Metallophores Community Science Campaign link above as well as the "Scope" section of this proposal call below.

Scope

This campaign is intended for researchers working in quantum chemistry, computational chemistry, molecular simulation, metallophore characterization, microbial metal acquisition, and critical minerals science. Projects should contribute candidate molecules, experimental datasets, or computational expertise relevant to metallophore-metal interactions. EMSL will evaluate hybrid classical-quantum workflows and assess which methods are practical.

Participant requirements

• Experience in quantum chemistry, molecular simulations, computational biology, metallophore science, or a related field.
• Ability to contribute relevant datasets, candidate molecules, or computational workflows.
• Interest in community benchmarking and validation of quantum-enabled scientific workflows.
• Willingness to participate in campaign meetings and collaborative reporting activities, including publications.

Campaign activities

• Apply and assess hybrid classical-quantum workflows for metal-binding molecular systems.
• Benchmark computational methods and parameters for metallophore simulation.
• Compare simulation predictions with available experimental observations.
• Create curated datasets supporting future quantum-enabled molecular discovery.
• Develop educational materials and tutorials for the broader research community.

Resources and expertise

Participants will collaborate with EMSL experts in quantum computing, computational chemistry, molecular simulations, high-performance computing, and metal-binding molecular characterization. Campaign participants will gain access to benchmark workflows, reference datasets, and community-developed evaluation methodologies.

Expected outcomes

• Documented hybrid classical-quantum workflow for metallophore discovery.
• Curated experimental dataset of metal-binding molecules.
• Benchmarked computational dataset suitable for future research and machine learning applications.
• Community tutorials and best-practice guidance.
• Opportunities for collaborative publications.

How to submit

Proposals should be emailed to emsl@pnnl.gov using the campaign proposal template (Word). Researchers are encouraged to consult campaign leadership prior to submission if they have questions regarding alignment, eligibility, or campaign participation.

Qualifying criteria

• Alignment with campaign objectives and scientific scope.
• Relevance to metallophore characterization, quantum computing, or critical minerals research.
• Technical feasibility.
• Potential contribution to community benchmarks and shared resources.
• Available campaign capacity and resource alignment.