Early-stage detection of amyloid proteins connected with Alzheimer´s disease

Driven by experimental activities in ligand design and characterization with the end purpose of enabling early-stage detection amyloid proteins associated with Alzheimer’s disease, we will advance and apply the tools within theoretical chemistry.

The targeted protein aggregates are amyloid β(1–42) and tau and the family of ligands at focus are luminescent π-conjugated thiophene-based systems with large conformational flexibility.

Our aim is to reveal the microscopic details of the protein–ligand binding that gives rise to the alterations in the optical responses of the the ligands, be it UV/vis absorption, dichroism, or fluorescence.

The supramolecular protein–ligand complexes represent large and complex molecular systems for which we need to describe both the molecular and electronic structures in the ground and excited electronic states.

This task goes beyond what can be accomplished with available software and will require development of new methods as well as methodologies and computational algorithms that can be implemented for efficient execution and leveraging of the forefront of resources in high-performance computing. This unavoidably means that codes must and will be developed also for GPU-accelerated hardware.

As a result, this project will contribute to the development of world-leading open-source quantum chemical software for execution on national and international high-performance computing resources.