Research

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Our research activities are concerned with the application of quantum chemical methods to investigate both enzymatic and organic/organometallic reactivities.

Quantum chemical modelling of enzymatic reactions

We use quantum chemical methods, mainly density functional theory (DFT), to model enzyme active sites and reactions. Using DFT, it is today possible to treat systems consisting of more than 200 atoms quite accurately and routinely. This has allowed for more realistic models of enzyme active site. In the adopted Cluster Approach methodology, the parts of the enzyme that are not included in the model are approximated by a homogenenous polarizable medium.

Using the cluster methodology, we have in recent years studied a large number of enzymatic reactions belonging to different enzyme families.

 

Quantum chemical modelling of homogeneous catalysis

In this field, we are interested in elucidating reaction mechanisms and origins of various selectivities of both organocatalytic and organometallic reactions. To investigate and explain sources of selectivities, one has typically to reproduce relative transition state energies of 1-2 kcal/mol. The accuracy of modern quantum chemical methods, in particular DFT, has proven to be sufficiently high to achieve this.