Quantum computing to solve real-life problems in molecular neurobiology
July 11, 2025 - INM-9 and IBI-1, in collaboration with JSC, have received funding for a four-year PhD position on a Collaborative Doctoral Project titled “Quantum computing to solve real-life problems in molecular neurobiology”, funded by Forschungszentrum Jülich GmbH.
This PhD project will offer the successful candidate a unique opportunity at the forefront of quantum molecular biology, applying quantum computing (QC) to a concrete neurobiological challenge: elucidating how vesicular glutamate transporters (VGLUTs) couple proton transfer with glutamate transport – a key process in synaptic transmission and brain function.
The project will extend our in-house MiMiC multiscale simulation code [1] to develop QC-MiMiC, a hybrid quantum-classical platform enabling co-simulations across IBM quantum processors (via Qiskit) and HPC systems. The quantum region will be computed using cloud-based access to IBM QPUs, while the classical region will run on CPU/GPU supercomputers. These simulations will be experimentally validated in parallel by electrophysiological studies led by the experts in transporter biology at IBI-1.
This collaborative initiative involves FZJ experts from INM-9 (Prof. Paolo Carloni, Prof. Giulia Rossetti, Dr. Davide Mandelli, Dr. Emiliano Ippoliti), IBI-1 (Prof. Christoph Fahlke, Dr. Alex Gomila, Dr. Bart Borghans), JSC (Dr. Sandra Diaz), and leading scientists from the US, including Michigan State University Professor Kenneth Merz and IBM researcher Dr. Antonio Mezzocapo (IBM Research Lab, Yorktown).
The quantum-centric simulation approach – combining QC and classical supercomputing – has been recently developed and validated by Prof. Merz and Dr. Mezzocapo for small molecular systems using a different code base [2,3]. This PhD project will apply and generalize this strategy to real-life biological systems, implementing it within a flexible simulation framework aimed at solving open problems in molecular neurobiology.
The candidate will benefit from daily guidance by experts in QC, molecular simulation, and experimental neurobiology, access to unique quantum-classical infrastructure and close interactions with international leaders in the field, and a multidisciplinary training environment across Forschungszentrum Jülich and partner institutions.
This is the first European project to use QC for real-world molecular biophysics, opening exceptional career paths in basic and applied science, as well as the quantum technology industry.
Information on how to apply can be found at the following link: [TBA]
[2] Kaliakin, D., Shajan, A., Moreno, J. R., Li, Z., Mitra, A., Motta, M., Johnson, C., Saki, A. A., Das, S., Sitdikov, I., Mezzacapo, A., & Merz, K. M. (2024). Accurate quantum-centric simulations of supramolecular interactions. http://arxiv.org/abs/2410.09209
[3] Bazayeva, M., Li, Z., Kaliakin, D., Liang, F., Shajan, A., Das, S., & Merz, K. M. (2025). Quantum-Centric Alchemical Free Energy Calculations. Mm, 1–35. http://arxiv.org/abs/2506.20825