Electron paramagnetic resonance

The EPR research project is based on the fact that magnetic hyperfine parameters are very useful for diagnostics of radicals. This goes in particular for the many bioradicals that play vital roles in the catalytic activity of enzymes, for instance, for the various intermediate amino acid radicals that are important for the enzymatic function of RNR. Such diagnostics can lead to a better understanding of the reaction mechanisms and may so enhance the possibilities to produce synthetic enzymes and pharmaceuticals. The continued research on protein radical properties through high-field EPR and paramagnetic NMR in conjunction with simulations of the magnetic resonance parameters would therefore create new possibilities for understanding the role of functional centers in enzymes, something that we try to exploit with our new technology for computing the full spin Hamiltonian.

We have implemented and applied a number of magnetic resonance parameters in the response technology: With the so-called electronic g-tensor and the electronic spin-spin coupling parameters (D-tensor) we have now completed the full spin Hamiltonian with response theory (including the previously coded A-tensor), giving us unique possibilities to obtain property-structure relations through first principles computations of electron paramagnetic and optically detected magnetic resonance techniques. This development has taken place both in the context of "ab initio" and density functional theory. Applications have led to new structural information on some important bioradicals, for instance the tyrosyl radical in RNR, and has allowed detailed studies of several spin labeled protein complexes. For more details, please contact Zilvinas Rinkevicius or Olav Vahtras.

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