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@ARTICLE{DellaCorte:279302,
      author       = {Della Corte, Dennis and Wildberg, André and Schröder,
                      Gunnar},
      title        = {{P}rotein structure refinement with adaptively restrained
                      homologous replicas},
      journal      = {Proteins},
      volume       = {84},
      number       = {S1},
      issn         = {0887-3585},
      address      = {New York, NY},
      publisher    = {Wiley-Liss},
      reportid     = {FZJ-2015-07317},
      pages        = {302-313},
      year         = {2016},
      abstract     = {A novel protein refinement protocol is presented which
                      utilizes molecular dynamics (MD) simulations of an ensemble
                      of adaptively restrained homologous replicas. This approach
                      adds evolutionary information to the force field and reduces
                      random conformational fluctuations by coupling of several
                      replicas. It is shown that this protocol refines the
                      majority of models from the CASP11 refinement category and
                      that larger conformational changes of the starting structure
                      are possible than with current state of the art methods. The
                      performance of this protocol in the CASP11 experiment is
                      discussed. We found that the quality of the refined model is
                      correlated with the structural variance of the coupled
                      replicas, which therefore provides a good estimator of model
                      quality. Furthermore, some remarkable refinement results are
                      discussed in detail.},
      cin          = {ICS-6 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-6-20110106 / $I:(DE-82)080012_20140620$},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551) /
                      Critical Assessment of Protein Structure Prediction 11
                      $(jics66_20140501)$},
      pid          = {G:(DE-HGF)POF3-551 / $G:(DE-Juel1)jics66_20140501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000399417500023},
      pubmed       = {pmid:26441154},
      doi          = {10.1002/prot.24939},
      url          = {https://juser.fz-juelich.de/record/279302},
}