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@ARTICLE{Giannos:904545,
      author       = {Giannos, Thomas and Lešnik, Samo and Bren, Urban and
                      Hodošček, Milan and Domratcheva, Tatiana and Bondar,
                      Ana-Nicoleta},
      title        = {{CHARMM} {F}orce-{F}ield {P}arameters for {M}orphine,
                      {H}eroin, and {O}liceridine, and {C}onformational {D}ynamics
                      of {O}pioid {D}rugs},
      journal      = {Journal of chemical information and modeling},
      volume       = {61},
      number       = {8},
      issn         = {0095-2338},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2021-06115},
      pages        = {3964 - 3977},
      year         = {2021},
      abstract     = {Opioid drug binding to specialized G protein-coupled
                      receptors (GPCRs) can lead to analgesia upon activation via
                      downstream Gi protein signaling and to severe side effects
                      via activation of the β-arrestin signaling pathway.
                      Knowledge of how different opioid drugs interact with
                      receptors is essential, as it can inform and guide the
                      design of safer therapeutics. We performed quantum and
                      classical mechanical computations to explore the potential
                      energy landscape of four opioid drugs: morphine and its
                      derivatives heroin and fentanyl and for the unrelated
                      oliceridine. From potential energy profiles for bond twists
                      and from interactions between opioids and water, we derived
                      a set of force-field parameters that allow a good
                      description of structural properties and intermolecular
                      interactions of the opioids. Potential of mean force
                      profiles computed from molecular dynamics simulations
                      indicate that fentanyl and oliceridine have complex energy
                      landscapes with relatively small energy penalties,
                      suggesting that interactions with the receptor could select
                      different binding poses of the drugs.},
      cin          = {IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34351148},
      UT           = {WOS:000688241800022},
      doi          = {10.1021/acs.jcim.1c00667},
      url          = {https://juser.fz-juelich.de/record/904545},
}