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@ARTICLE{Grabowsky:92553,
      author       = {Grabowsky, S. and Kalinowski, R. and Weber, M. and
                      Förster, D. and Paulmann, C. and Luger, P. and DESY},
      title        = {{T}ransferability and {R}eproducibility in
                      {E}lectron-{D}ensity {S}tudies - {B}ond {T}opological and
                      {A}tomic {P}roperties of {T}ripeptides of the {T}ype
                      {L}-{A}lanyl-{X}-{L}-{A}lanine},
      journal      = {Acta crystallographica / B},
      volume       = {65},
      issn         = {0108-7681},
      address      = {Oxford [u.a.]},
      publisher    = {Wiley-Blackwell},
      reportid     = {PHPPUBDB-11693},
      pages        = {488-501},
      year         = {2009},
      abstract     = {In the last decade three different data bank approaches
                      have been developed that are intended to make
                      electron-density examinations of large biologically
                      important molecules possible. They rely on Bader's concept
                      of transferability of submolecular fragments with retention
                      of their electronic properties. Therefore, elaborate studies
                      on the quantification of transferability in experiment and
                      theory are still very important. Tripeptides of the type
                      L-alanyl-X-L-alanine (X being any of the 20 naturally
                      encoded amino acids) serve as a model case between amino
                      acids and proteins. The two experimental electron-density
                      determinations (L-alanyl-L-histidinyl-L-alanine and
                      L-alanyl-L-phenylalanyl-L-alanine, highly resolved
                      synchrotron X-ray diffraction data sets) performed in this
                      study and theoretical calculations on all 20 different
                      L-alanyl-X-L-alanine molecules contribute to a better
                      estimation of transferability in the peptide case. As a
                      measure of reproducibility and transferability, standard
                      deviations from averaging over bond-topological and atomic
                      properties of atoms or bonds that are considered equal in
                      their chemical environments were calculated. This way,
                      transferability and reproducibility indices were introduced.
                      It can be shown that experimental transferability indices
                      generally slightly exceed experimental reproducibility
                      indices and that these larger deviations can be attributed
                      to chemical effects such as changes in the geometry (bond
                      lengths and angles), the polarization pattern and the
                      neighboring sphere due to crystal packing. These effects can
                      partly be separated from each other and quantified with the
                      help of gas-phase calculations at optimized and experimental
                      geometries. Thus, the degree of transferability can be
                      quantified in very narrow limits taking into account
                      experimental errors and chemical effects.},
      keywords     = {Alanine: chemistry / Crystallography, X-Ray / Electrons /
                      Models, Molecular / Oligopeptides: chemistry / Quantum
                      Theory / Oligopeptides (NLM Chemicals) / Alanine (NLM
                      Chemicals)},
      cin          = {HASYLAB},
      ddc          = {530},
      cid          = {$I:(DE-H253)HASYLAB_-2012_-20130307$},
      pnm          = {DORIS Beamline F1 (POF1-550)},
      pid          = {G:(DE-H253)POF1-F1-20130405},
      experiment   = {EXP:(DE-H253)D-F1-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:19617685},
      UT           = {WOS:000268019100011},
      doi          = {10.1107/S0108768109016966},
      url          = {https://bib-pubdb1.desy.de/record/92553},
}