Novo Nordisk Fonden - From Category Theory to Enzyme Design: Unleashing the Potential of Computational Systems Chemistry

Many important questions and grand challenges in research, industry, and society involve large and complex networks of chemical reactions. Some examples are: studying metabolic networks in humans; planning and optimizing chemical synthesis in industry and research labs; modeling the fragmentation process in mass spectrometry; developing personalized medicine; probing hypotheses of the origins of life; monitoring environmental pollution in air, water, and soil. In this project we will combine the existing expertise in systems biology (Harvard Medical School), chemistry (University of Vienna) and computer science (SDU) in order to synergistically develop ground-breaking new computational methods for analyzing such networks of chemical reactions and prepare a large-scale implementation in order to apply these methods in research and industry. Combined, these efforts carry very strong potential for impact on the grand challenges mentioned above, on the priority on jobs, growth, investment, and competitiveness, and on the well-being of citizens. Our research methodology arises from the novel application of formalisms, algorithms, and computational methods from mathematical category theory and computer science to questions in systems biology and chemistry. The first steps demonstrating the strong capabilities of this approach have recently been made. We will vastly expand these methods and their formal foundations, they will create efficient algorithms and implementations of them, and they will use these implementations for research for understanding the chemistry catalysed by enzymes in our flagship application area. The consortium behind this project consists of world-class, experienced scientists which will ensure excellent research in this highly interdisciplinary field.