Our research focuses on exploring chemical interactions and phenomena at a quantum mechanical level, employing computational methods. The main focus is on understanding the principles behind chemical reactions and catalysis. For this, we often look to Nature for guidance.
The work performed by billions of years of evolution has introduced highly effective chemical reaction machineries, enzymes, into our surroundings. Very few industrial, man-made catalytic processes come anywhere near the highly optimised efficiency of the building blocks of life. Nature is not only highly efficient in catalysing the necessary reactions for self-maintenance. Construction of the whole machinery is well-organised too. This often relies on spontaneous self-assembly of the various building blocks.
While serving rather different purposes, self-assembly and catalytic activity share several underlying phenomena. The driving forces of self-assembly are the relatively weak attractive forces provided by hydrogen bonds, dispersion interactions, π—π, cation—π, halogen bonds, and aromatic interactions, to name a few. The same interactions are also crucial for the efficient functioning of the catalytic sites of enzymes. The common denominator for these different interactions is that they are all quantum mechanical effects.
Our goal is to utilise the understanding gained from studying biosystems in order to devise synthetic catalysts that function, at least partly, in analogue to the machineries of Life.