@phdthesis{Goetze2010,
  author    = {G{\"o}tze, Jan Philipp},
  title     = {Influence of protein and solvent environments on quantum chemical properties of photosynthesis enzymes and photoreceptors},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-51135},
  school      = {Universit{\"a}t Potsdam},
  year      = {2010},
  abstract  = {This thesis contains quantum chemical models and force field calculations for the RuBisCO isotope effect, the spectral characteristics of the blue-light sensor BLUF and the light harvesting complex II. The work focuses on the influence of the environment on the corresponding systems. For RuBisCO, it was found that the isotopic effect is almost unaffected by the environment. In case of the BLUF domain, an amino acid was found to be important for the UV/vis spectrum, but unaccounted for in experiments so far (Ser41). The residue was shown to be highly mobile and with a systematic influence on the spectral shift of the BLUF domain chromophore (flavin). Finally, for LHCII it was found that small changes in the geometry of a Chlorophyll b/Violaxanthin chromophore pair can have strong influences regarding the light harvesting mechanism. Especially here it was seen that the proper description of the environment can be critical. In conclusion, the environment was observed to be of often unexpected importance for the molecular properties, and it seems not possible to give a reliable estimate on the changes created by the presence of the environment.},
  language  = {en}
}