|Faculty of Chemistry|
Dr. Sergej Kakorin
The Gaussian methods and algorithms in theoretical chemistry, along with the progress in computer technology, serve as a powerful tool to treat larger and larger systems up to biomolecules. This is also true for exploring areas of chemical interest like substituent effects, reaction mechanisms, potential energy surfaces, and excitation energies. One of my central fields of interest deals with the flavine mononucleotide (FMN) molecule, which is crucial for the photocycle reaction occurring in the blue-light photoreceptor domain. Therefore, the spectroscopic and theoretical investigation of FMN is of great interest. In that case, a close interplay between theory and experiment is inevitable because otherwise for FMN system with 50 atoms the complexity of the experimental results could hardly be interpreted with reasonable certainty. For these reasons, one of my main research fields is the accurate calculation of IR and Raman spectra of FMN. The results of such calculations can then be compared to vibrationally resolved experimental spectra. The interpretation of the measurements can be based on the theoretical basis. Again, theory and measurement should go hand in hand in order to avoid misinterpretations of experimental results. The theoretical methods can be tested on reliable experimental results and can then be applied to processes which are not experimentally accessible. A particularly fruitful field is the theoretical investigation of the photochemistry of the biradical intermediate in the photocycle reaction in the light, oxygen, and voltage (LOV) blue-light receptor because this process is hard or impossible to study experimentally.