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@ARTICLE{Berdnikova:904540,
      author       = {Berdnikova, Daria V. and Carloni, Paolo and Krauß, Sybille
                      and Rossetti, Giulia},
      title        = {{R}ole and {P}erspective of {M}olecular
                      {S}imulation-{B}ased {I}nvestigation of {RNA}–{L}igand
                      {I}nteraction: {F}rom {S}mall {M}olecules and {P}eptides to
                      {P}hotoswitchable {RNA} {B}inding},
      journal      = {Molecules},
      volume       = {26},
      number       = {11},
      issn         = {1420-3049},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2021-06110},
      pages        = {3384 -},
      year         = {2021},
      abstract     = {Aberrant RNA–protein complexes are formed in a variety of
                      diseases. Identifying the ligands that interfere with their
                      formation is a valuable therapeutic strategy. Molecular
                      simulation, validated against experimental data, has
                      recently emerged as a powerful tool to predict both the pose
                      and energetics of such ligands. Thus, the use of molecular
                      simulation may provide insight into aberrant molecular
                      interactions in diseases and, from a drug design
                      perspective, may allow for the employment of less wet lab
                      resources than traditional in vitro compound screening
                      approaches. With regard to basic research questions,
                      molecular simulation can support the understanding of the
                      exact molecular interaction and binding mode. Here, we focus
                      on examples targeting RNA–protein complexes in
                      neurodegenerative diseases and viral infections. These
                      examples illustrate that the strategy is rather general and
                      could be applied to different pharmacologically relevant
                      approaches. We close this study by outlining one of these
                      approaches, namely the light-controllable association of
                      small molecules with RNA, as an emerging approach in
                      RNA-targeting therapy.},
      cin          = {IAS-5 / INM-9 / JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / 5111 - Domain-Specific Simulation $\&$ Data
                      Life Cycle Labs (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5241 / G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34205049},
      UT           = {WOS:000660377100001},
      doi          = {10.3390/molecules26113384},
      url          = {https://juser.fz-juelich.de/record/904540},
}