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Vibrational Spectra of Chromophores in situ

In experiments chromophores are used to monitor electronic and structural changes during electron transfer reactions in photosynthetic reaction centres by FTIR spectroscopy. A detailed knowledge of the vibrational spectrum of such molecules is essential for an interpretation of such expermental data. By means of various quantum chemical methods as well as QM/MM hybrid techniques, vibrational spectra of chromophores are calculated.

This work is in close collaboration with various experimental groups.
Exp. and calc. spectra

Fig. 1: The picture shows how accurate vibrational frequencies and intensities of 2-methoxy-1,4-benzoquinone are predicted by a BP86/6-31G** calculation.

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Enzymatic Catalysis

Light-induced CPD repair reaction

Fig. 2: Reaction scheme for the splitting of potentially lethal or mutagenic thymine dimers in DNA by the enzyme photolyase (PL) after light induced electron transfer from the flavin cofactor (FADH) to the dimer (T=T).

: Proteins regulate inter- and intracellular processes in organisms as signal transductors or catalysts for biochemical reactions. With means of QM/MM hybrid methods, we study enzymatic reactions in the reaction centres of proteins and the specific role of the protein environment and the embedded cofactors.

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Properties of Excited Electronic States

Excited electronic states are an important feature in many biophysical processes. Examples are electron transfer reactions during photosynthesis, chemical reactions or conformational changes in retinal proteins. In this project, the properties of excited electronic states in protonated schiff bases are studied. Simple models of protein-chromophor interactions are used to analyse the catalytic influence of the protein.


Fig. 3: Calculated potential energy surfaces of a model molecule for a retinal protonated Schiff base

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Letzte Änderung: Letzte Änderung: 1970-01-01 01:00
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