My research is driven by a fascination with transition metals and the challenge of understanding them through computational and theoretical models. Transition metals are fascinating because of their incredible versatility and their central roles in both industrial applications and biological systems.
A particularly exciting example that bridges 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 the breakdown of biomass. Their discovery revolutionized our understanding of how quickly biomass can decompose in nature — a process that was previously considered to be rather slow. Today, LPMOs are exploited in the industry to convert biomass waste into biofuels — a promising leap toward sustainable energy. Despite their potential, however, this process is still far from optimized, mainly because we do not yet fully understand how LPMOs work. Interestingly, recent discoveries also point to a darker side of LPMOs: some pathogenic bacteria appear to use them in connection with severe infections, but the details remain a mystery.
This is where computational models come into play. These models are becoming essential tools for unraveling the complex mechanisms of chemistry and biology. The better we understand these processes at the atomic level, the better we can fine-tune them. For instance, 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 central part of my research is to develop new, more robust methods capable of handling everything from small metal complexes to complex biomolecular systems such as proteins. These methods are based on quantum mechanics, but we also integrate faster classical approaches and hybrid quantum–classical models when relevant.
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.
You can read (a lot more) about the methods we use and develop here: https://erikh.gitlab.io/erikhgroup/