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@ARTICLE{Antila:1037179,
      author       = {Antila, Hanne S. and Dixit, Sneha and Kav, Batuhan and
                      Madsen, Jesper J. and Miettinen, Markus S. and Ollila, O. H.
                      Samuli},
      title        = {{E}valuating {P}olarizable {B}iomembrane {S}imulations
                      against {E}xperiments},
      journal      = {Journal of chemical theory and computation},
      volume       = {20},
      number       = {10},
      issn         = {1549-9618},
      address      = {Washington, DC},
      publisher    = {[Verlag nicht ermittelbar]},
      reportid     = {FZJ-2025-00524},
      pages        = {4325 - 4337},
      year         = {2024},
      abstract     = {Owing to the increase of available computational
                      capabilities and the potential for providing a more accurate
                      description, polarizable molecular dynamics force fields are
                      gaining popularity in modeling biomolecular systems. It is,
                      however, crucial to evaluate how much precision is truly
                      gained with increasing cost and complexity of the
                      simulation. Here, we leverage the NMRlipids open
                      collaboration and Databank to assess the performance of
                      available polarizable lipid models─the CHARMM-Drude and
                      the AMOEBA-based parameters─against high-fidelity
                      experimental data and compare them to the top-performing
                      nonpolarizable models. While some improvement in the
                      description of ion binding to membranes is observed in the
                      most recent CHARMM-Drude parameters, and the conformational
                      dynamics of AMOEBA-based parameters are excellent, the best
                      nonpolarizable models tend to outperform their polarizable
                      counterparts for each property we explored. The identified
                      shortcomings range from inaccuracies in describing the
                      conformational space of lipids to excessively slow
                      conformational dynamics. Our results provide valuable
                      insights for the further refinement of polarizable lipid
                      force fields and for selecting the best simulation
                      parameters for specific applications.},
      cin          = {IBI-7},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5244 - Information Processing in Neuronal Networks
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38718349},
      UT           = {WOS:001225225200001},
      doi          = {10.1021/acs.jctc.3c01333},
      url          = {https://juser.fz-juelich.de/record/1037179},
}