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@ARTICLE{Biarns:201282,
      author       = {Biarnés, Xevi and Bongarzone, Salvatore and Vargiu,
                      Attilio Vittorio and Carloni, Paolo and Ruggerone, Paolo},
      title        = {{M}olecular motions in drug design: the coming age of the
                      metadynamics method},
      journal      = {Journal of computer aided molecular design},
      volume       = {25},
      number       = {5},
      issn         = {1573-4951},
      address      = {Dordrecht [u.a.]},
      publisher    = {Springer Science + Business Media B.V},
      reportid     = {FZJ-2015-03587},
      pages        = {395 - 402},
      year         = {2011},
      abstract     = {Metadynamics is emerging as a useful free energy method in
                      physics, chemistry and biology. Recently, it has been
                      applied also to investigate ligand binding to biomolecules
                      of pharmacological interest. Here, after introducing the
                      basic idea of the method, we review applications to
                      challenging targets for pharmaceutical intervention. We show
                      that this methodology, especially when combined with a
                      variety of other computational approaches such as molecular
                      docking and/or molecular dynamics simulation, may be useful
                      to predict structure and energetics of ligand/target
                      complexes even when the targets lack a deep binding cavity,
                      such as DNA and proteins undergoing fibrillation in
                      neurodegenerative diseases. Furthermore, the method allows
                      investigating the routes of molecular recognition and the
                      associated binding energy profiles, providing a molecular
                      interpretation to experimental data.},
      cin          = {GRS / IAS-5},
      ddc          = {570},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000291261700001},
      doi          = {10.1007/s10822-011-9415-3},
      url          = {https://juser.fz-juelich.de/record/201282},
}