Computational chemistry tries to provide efficient solutions for scientific challenges that are not solved using only experiments. In my research quantum chemical calculations were exploited to fully understand experimental spectroscopy and therefore further develop applications of biological relevance. Spectroscopic techniques such as IR, VCD, Raman and ROA go hand in hand with computational chemistry. For the development of novel synthetic methodologies for the sustainable production of components for pharmaceuticals or materials, we often encounter unexpected chemical reactions. By studying these newly discovered reactions with computer simulations, we gain fundamental insights. In that way, we understand the chemistry at a molecular level, which we can translate to new experiments and new synthetics pathways and reactions.
Unravelling structural motives of intrinsically unstructured proteins employing Raman optical activity: Understanding the basis of neurodegenerative diseases
AbstractIn the aging population of the Western World, age-related neurodegenerative diseases, such as Alzheimer's and Parkinson's, are becoming an ever-increasing issue. Common to these diseases are build up of protein matter in the brain, leading to degeneration of brain tissue. The proteins responsible for this degeneration belong to a group of proteins usually found on the periphery of structural biology; the intrinsically unstructured proteins (IUPs). Lacking the structural elements traditionally associated with function, IUPs were historically ignored by structural biologists as "non-functioning". In the modern age of proteomics, this group of proteins has indeed proven to be functional, but in connection with disease, it is the sudden malfunction of IUPs that is in focus. As this group of proteins lack classically defined structural elements and are highly dynamic, the usual structural characterisation tools fall short in the analysis of IUPs, and even our fundamental understanding of "structure" fails. It is therefore imperative to develop new tools, and to generate a new understanding of protein structure itself when analysing IUPs. This project aims to do exactly that: By combining state-of-the-art chiroptical spectroscopic techniques with cutting-edge computational chemistry, the world of the IUPs will be analysed in detail, redefining what constitutes protein structure and ultimately aiding the understanding of what turns a normal, functioning IUP into a pathogenic entity.
- Research Project