RP1
Quantum-accelerated supercomputing and machine learning to address protein dynamics, aggregation, and modulation by small molecules.
Description:
The research program RP1 brings together top scientists from CIIRC CTU in Prague and ICRC in Brno. The research aims to revolutionize the study of protein dynamics, aggregation, and interactions in neurodegenerative diseases using quantum-accelerated supercomputing and large-scale machine learning.
Scientists will focus on developing new tools to understand the mechanisms of key proteins such as ABeta, APOE, and Tau, particularly in Alzheimer's disease.
What is the goal?
- Develop a high-throughput virtual screening pipeline based on the combination of classical docking, deep learning, and quantum computing.
- Validate the pipeline on the interactions of APOE with lipids and drug-like molecules, including experimental characterisation on the state-of-the-art microfluidic devices.
- Identify novel drug candidates and biomarkers in neurodegenerative diseases on the basis of these interactions.
The RP1 research will enable large-scale screening of massive datasets of small molecules, leading to new insights into neurodegeneration and elucidating its biochemical foundations. The results will be shared with the scientific community, aiming for a significant breakthrough in the development of drugs that specifically target the biological and chemical mechanisms occurring in the human body from the earliest stages of Alzheimer's disease.
The RP1 program will carry out its activities with the support of quantum computing facilities from IT4Innovations Ostrava.
Team members:
prof. Mgr. Jiří Damborský, Dr.
Principal Investigator for ICRC and RP1 Co-Leader
Dr. Ing. Josef Šivic
Principal Investigator for CTU, RP1 Co-Leader
Stanislav Mazurenko, Ph.D.
Head Researcher, member of RP1
Mgr. Jiří Sedlář, Ph.D.
RP1 Senior Researcher