Quantum Computing for Metallophores

Call for proposals opens: October 2026

The "Quantum Computing Accelerated Metallophore Discovery: Understanding Microbial Metal Acquisition" campaign, led by Margaret Cheung and Edoardo Aprà, explores how quantum computing can advance our understanding of metallophores, the small, high-affinity metal-binding molecules that bacteria, fungi, and archaea secrete to acquire essential trace metals from nutrient-limited environments.

Understanding their selectivity, structure, and reactivity is key to predicting microbial metal cycling, informing critical-mineral strategies, and inspiring new approaches to metal capture, but the electronic complexity of these systems challenges traditional computational chemistry, and the practical limits of hybrid classical–quantum methods remain poorly defined.

Through this Computing, Analytics, and Modeling Community Science Campaign, EMSL will partner with invited researchers to develop and vet a hybrid classical-quantum computing workflow for studying metal binding in microbial small molecules, systematically assessing which methods and computational parameters are viable on a planned quantum computer.

Participants will contribute candidate molecules with supporting experimental data, along with expertise in quantum chemistry and metal-binding chemistry. The campaign will deliver a documented workflow ready for EMSL users and adaptable to future quantum hardware, a curated experimental dataset of metal-binding molecules, a benchmarked computational dataset of hybrid simulation results, and an online tutorial introducing the community to these methods.

The call for proposals opens in October 2026, with work expected to begin in December. 

Stay tuned for more information, including an opportunity to submit a proposal.