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@ARTICLE{Fanfrlk:281886,
      author       = {Fanfrlík, Jindřich and Ruiz, Francesc X. and
                      Kadlčíková, Aneta and Řezáč, Jan and Cousido-Siah,
                      Alexandra and Mitschler, André and Haldar, Susanta and
                      Lepšík, Martin and Kolář, Michal H. and Majer, Pavel and
                      Podjarny, Alberto D. and Hobza, Pavel},
      title        = {{T}he {E}ffect of {H}alogen-to-{H}ydrogen {B}ond
                      {S}ubstitution on {H}uman {A}ldose {R}eductase {I}nhibition},
      journal      = {ACS chemical biology},
      volume       = {10},
      number       = {7},
      issn         = {1554-8937},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-01548},
      pages        = {1637 - 1642},
      year         = {2015},
      abstract     = {The effect of halogen-to-hydrogen bond substitution on the
                      binding energetics and biological activity of a human aldose
                      reductase inhibitor has been studied using X-ray
                      crystallography, IC50 measurements, advanced binding free
                      energy calculations, and simulations. The replacement of Br
                      or I atoms by an amine (NH2) group has not induced changes
                      in the original geometry of the complex, which made it
                      possible to study the isolated features of selected
                      noncovalent interactions in a biomolecular complex.},
      cin          = {IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000358395300009},
      pubmed       = {pmid:25919404},
      doi          = {10.1021/acschembio.5b00151},
      url          = {https://juser.fz-juelich.de/record/281886},
}