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@ARTICLE{De:1050731,
      author       = {De, Partho Sakha and Grande, Philipp M and Heise, Henrike
                      and Klose, Holger and Raguin, Adélaïde},
      title        = {{S}tochastic model highlights the impact of crystallinity
                      on saccharification dynamics depending on plant chemotype
                      and pre-treatment},
      journal      = {PLOS ONE},
      volume       = {20},
      number       = {12},
      issn         = {1932-6203},
      address      = {San Francisco, California, US},
      publisher    = {PLOS},
      reportid     = {FZJ-2026-00474},
      pages        = {e0322367 -},
      year         = {2025},
      abstract     = {Enzymatic saccharification of plant-sourced lignocellulosic
                      biomass is a key step in biorefineryapproaches. However,
                      these biomasses in their raw form are quite
                      recalcitrant,which invokes the need for pre-treatment
                      processes aimed at not only increasing glucoseconversion,
                      but also better valorising non-carbohydrate biopolymers,
                      such as lignin.Here, we use a two-fold computational and
                      experimental approach to investigate
                      enzymaticsaccharification time-courses for three cellulosic
                      substrates (i.e. AVICEL, a mixtureof AVICEL with Organosolv
                      lignin, and Sigmacell), and four plant-sourced
                      lignocellulosicbiomasses following three different
                      conditions for each of them (i.e. untreated,OrganoCat
                      pre-treated with a swelling step, and OrganoCat pre-treated
                      without aswelling step), making a total of fifteen samples.
                      Considering the specific compositionof each substrate, the
                      model successfully reproduces the saccharification dynamics
                      foreach of the fifteen samples. It additionally provides
                      values for the parameter CrystallinityFraction that
                      faithfully replicate the substrate Crystallinity Indices
                      experimentally determinedby ssNMR. Importantly, we show that
                      the Crystallinity Index of distinct biomassesis differently
                      impacted by swelling, while the sugar release is
                      consistently impacted bypre-treatment across biomasses.
                      Eventually, both artificial cellulosic and
                      plant-sourcedlignocellulosic biomasses demonstrate that the
                      sugar release is the result of the combinationof the
                      Crystallinity Fraction (the model parameter for
                      experimentally measuredssNMR Crystallinity Index) and the
                      digestibility ratio, the model parameter that representsin a
                      coarse-grained manner complex spatial and structural
                      features. Overall, our resultsstress the need for further
                      experimental investigations that physically explain
                      variationsin the digestibility of crystalline bonds across
                      biomasses and pre-treatment conditions.Additionally, we
                      supplemented our work with theoretical investigations on a
                      generic lignocellulosicsubstrate to highlight the roles of
                      various model parameters in a qualitativemanner.},
      cin          = {IBG-2 / IBI-7},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IBG-2-20101118 / I:(DE-Juel1)IBI-7-20200312},
      pnm          = {2171 - Biological and environmental resources for
                      sustainable use (POF4-217) / 5241 - Molecular Information
                      Processing in Cellular Systems (POF4-524)},
      pid          = {G:(DE-HGF)POF4-2171 / G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1371/journal.pone.0322367},
      url          = {https://juser.fz-juelich.de/record/1050731},
}