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@ARTICLE{Dimura:885897,
      author       = {Dimura, Mykola and Peulen, Thomas-Otavio and Sanabria, Hugo
                      and Rodnin, Dmitro and Hemmen, Katherina and Hanke,
                      Christian A. and Seidel, Claus A. M. and Gohlke, Holger},
      title        = {{A}utomated and optimally {FRET}-assisted structural
                      modeling},
      journal      = {Nature Communications},
      volume       = {11},
      number       = {1},
      issn         = {2041-1723},
      address      = {[London]},
      publisher    = {Nature Publishing Group UK},
      reportid     = {FZJ-2020-04165},
      pages        = {5394},
      year         = {2020},
      abstract     = {FRET experiments can provide state-specific structural
                      information of complex dynamic biomolecular assemblies.
                      However, to overcome the sparsity of FRET experiments, they
                      need to be combined with computer simulations. We introduce
                      a program suite with (i) an automated design tool for FRET
                      experiments, which determines how many and which FRET pairs
                      should be used to minimize the uncertainty and maximize the
                      accuracy of an integrative structure, (ii) an efficient
                      approach for FRET-assisted coarse-grained structural
                      modeling, and all-atom molecular dynamics simulations-based
                      refinement, and (iii) a quantitative quality estimate for
                      judging the accuracy of FRET-derived structures as opposed
                      to precision. We benchmark our tools against simulated and
                      experimental data of proteins with multiple conformational
                      states and demonstrate an accuracy of ~3 Å RMSDCα against
                      X-ray structures for sets of 15 to 23 FRET pairs. Free and
                      open-source software for the introduced workflow is
                      available at https://github.com/Fluorescence-Tools. A web
                      server for FRET-assisted structural modeling of proteins is
                      available at http://nmsim.de.},
      cin          = {JSC / NIC / IBI-7},
      ddc          = {500},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)NIC-20090406 /
                      I:(DE-Juel1)IBI-7-20200312},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Forschergruppe Gohlke $(hkf7_20200501)$},
      pid          = {G:(DE-HGF)POF3-511 / $G:(DE-Juel1)hkf7_20200501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:33106483},
      UT           = {WOS:000591371200004},
      doi          = {10.1038/s41467-020-19023-1},
      url          = {https://juser.fz-juelich.de/record/885897},
}