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@ARTICLE{Wildberg:279299,
      author       = {Wildberg, André and Della Corte, Dennis and Schröder,
                      Gunnar},
      title        = {{C}oupling an {E}nsemble of {H}omologues {I}mproves
                      {R}efinement of {P}rotein {H}omology {M}odels},
      journal      = {Journal of chemical theory and computation},
      volume       = {11},
      number       = {12},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-07314},
      pages        = {5578 - 5582},
      year         = {2015},
      abstract     = {Atomic models of proteins built by homology modeling or
                      from low-resolution experimental data may contain
                      considerable local errors. The refinement success of
                      molecular dynamics simulations is usually limited by both
                      force field accuracy and by the substantial width of the
                      conformational distribution at physiological temperatures.
                      We propose a method to overcome both these problems by
                      coupling homologous replicas during a molecular dynamics
                      simulation, which narrows the conformational distribution,
                      and smoothens and even improves the energy landscape by
                      adding evolutionary information.},
      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 12
                      $(jics66_20160501)$},
      pid          = {G:(DE-HGF)POF3-551 / $G:(DE-Juel1)jics66_20160501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000366223400003},
      pubmed       = {pmid:26642980},
      doi          = {10.1021/acs.jctc.5b00942},
      url          = {https://juser.fz-juelich.de/record/279299},
}