My research is driven by a fascination with transition metals and the challenge of understanding them through computational models. Transition metals are fascinating due to their incredible versatility and their central roles in both industrial applications and biological systems.
One especially exciting example that bridges the worlds of industry, chemistry and biology is a recently discovered family of copper-containing enzymes known as LPMOs (lytic polysaccharide monooxygenases). These remarkable enzymes, found in certain fungi and bacteria, are key players in biomass degradation. Their discovery revolutionized our understanding of how quickly biomass can break down in nature – a process previously thought to be rather slow. Today, LPMOs are being harnessed in industry to transform biomass waste into biofuels—a promising leap toward sustainable energy. However, despite their potential, this process is far from optimized, largely because we still do not fully understand how LPMOs work. Intriguingly, recently discoveries also point to a darker side of LPMOs: Some pathogenic bacteria appear to use them in connection with serious infections, but the details remain a mystery.
This is where computational models come in. These models are becoming essential tools for unraveling the complex mechanisms in chemistry and biology. The better we understand these processes at the atomic level, the better we can fine-tune them—such as improving LPMO performance to boost biofuel production and support the transition to renewable energy.
Yet, despite these exciting opportunities, current computational methods often struggle to accurately describe even relatively simple transition metal systems. That is why a core part of my research involves developing new, more robust methods that can handle everything from small metal complexes to complex biomolecular systems like proteins. These methods are grounded in quantum mechanics, though we also integrate faster classical approaches and hybrid quantum-classical models when appropriate.
Our work is highly collaborative and I regularly work with both theoretical and experimental chemists, in Denmark and internationally, to push the boundaries of what we can model.
My research is supported by:
1. Villum Foundation's Villum Young Investigator program
2. The Swedish National Council of Sciences (Vetenskapsrådet)
3. The Independent Research Fund Denmark
