% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Christoforides:429590,
      author       = {Christoforides, Elias and Fourtaka, Katerina and Andreou,
                      Athena and Bethanis, Kostas},
      title        = {{X}-ray crystallography and molecular dynamics studies of
                      the inclusion complexes of geraniol in β-cyclodextrin,
                      heptakis (2,6-di-{O}-methyl)-β-cyclodextrin and heptakis
                      (2,3,6-tri-{O}-methyl)-β-cyclodextrin},
      journal      = {Journal of molecular structure},
      volume       = {1202},
      issn         = {0022-2860},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2019-05116},
      pages        = {127350 -},
      year         = {2020},
      abstract     = {The inclusion of the linear monoterpene, geraniol (gr) in
                      β-cyclodextrin (β-CD),
                      heptakis(2,6-di-O-methyl)-β-cyclodextrin (DM-β-CD) and
                      heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TM-β-CD) has
                      been studied by X-ray crystallography and Molecular Dynamics
                      simulations. The gr/β-CD complex crystallizes as a
                      head-to-head dimer in the P21 space group stacking along the
                      crystallographic a-axis in a channel packing mode. Two guest
                      molecules are accommodated almost axially inside the dimeric
                      cavity with their aliphatic ends laying in the interface
                      region of the dimer facing each other and their hydroxylic
                      ends protruding from the narrow β-CD rims. The guest
                      molecules of the adjacent dimers in a channel are
                      interconnected via CH ⋯O and hydrogen bonds forming an
                      internal wire. Both the gr/DM-β-CD and gr/TM-β-CD
                      complexes crystallize in the P212121 space group and stack
                      along the crystallographic b-axis in a head-to-tail manner.
                      DM-β-CD host adopts the conformation of a rigid and
                      well-shaped open cone upon complexation, in which the guest
                      molecule is found highly disordered over 5 sites with
                      varying depths of immersion. The gr/DM-β-CD complex units
                      are arranged in channels and the gr molecules within these
                      channels are also interconnected via CH ⋯O bonds. On the
                      other hand, TM-β-CD host is found severely distorted
                      adopting a ‘closed’ cup-shaped conformation. The guest
                      is partially encapsulated in the wide rim of TM-β-CD and it
                      is found disordered over 3 sites with quite different
                      orientations. The complex units are arranged forming screw
                      channels, with the main part of the guest laying outside the
                      host cavity and filling the intermediate space between the
                      succeeding hosts. The MD analysis based on the
                      crystallographically determined structures sheds light on
                      the dynamic behavior of the geraniol upon complexation with
                      these hosts, its conformation variations and the
                      interconversion of the inclusion modes in solution. Finally,
                      MM/GBSA-calculations revealed that the ascending order in
                      binding affinity ΔG values is:
                      gr/TM-β-CD < gr/DM-β-CD < gr/β-CD.},
      cin          = {DOOR ; HAS-User},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      experiment   = {EXP:(DE-H253)D-K1.3-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000501486700134},
      doi          = {10.1016/j.molstruc.2019.127350},
      url          = {https://bib-pubdb1.desy.de/record/429590},
}