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AG Tavan - Projects
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Vibrational spectra of DNA bases (Virtual Single Molecule Spectroscopy in Condensed Phase) With means of QM/MM methods, vibrational spectra of pyrimidine bases (uracil, thymine) are calculated in different environments (in vacuo, solvated, in DNA) and compared with experimental FTIR spectra. With our calculations, spectroscopic data gathered by Eric Schleicher, Gerald Richter and Adalbert Bacher (Chair for Organic Chemistry and Biochemistry, TU München) at the facilities of Klaus Gerwert (Chair for Biophysics, Bochum) can be interpreted and thus enlighten the repair mechanism of UV-damaged DNA by the enzyme Photolyase.
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Letzte Änderung: 2023-10-31 16:51
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