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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.
| Previous coworkers: | Matthias Schmitz
Paul Tavan
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| Publications: | "Entwicklung, Anwendung und Vergleich von Methoden zur Berechnung von Infrarotspektren einzelner Moleküle in polaren
Lösungsmitteln"
Matthias Schmitz
Doktorarbeit, Fakultät für Physik, LMU Details
"Vibrational Analysis of Carbonyl Modes in Different Stages of Light-Induced Cyclopyrimidine Dimer Repair Reactions"
M. Schmitz, P. Tavan, M. Nonella
Chem. Phys. Lett. 349, 342-348 (2001) Details
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Related Projects: | DNA repair by Photolyase
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