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MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

Lopez, C. A., Bellesia, G., Redondo, A., Langan, P., Chundawat, S. P. S., Dale, B. E., Marrink, S. J. & Gnanakaran, S., 15-Jan-2015, In : The Journal of Physical Chemistry B. 119, 2, p. 465-473 9 p.

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  • MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

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DOI

  • Cesar A. Lopez
  • Giovanni Bellesia
  • Antonio Redondo
  • Paul Langan
  • Shishir P. S. Chundawat
  • Bruce E. Dale
  • Siewert J. Marrink
  • S. Gnanakaran

Commercial-scale biofuel production requires a deep understanding of the structure and dynamics of its principal target: cellulose. However, an accurate description and modeling of this carbohydrate structure at the mesoscale remains elusive, particularly because of its overwhelming length scale and configurational complexity. We have derived a set of MARTINI coarse-grained force field parameters for the simulation of crystalline cellulose fibers. The model is adapted to reproduce different physicochemical and mechanical properties of native cellulose I beta. The model is able not only to handle a transition from cellulose I beta to another cellulose allomorph, cellulose IIII, but also to capture the physical response to temperature and mechanical bending of longer cellulose nanofibers. By developing the MARTINI model of a solid cellulose crystalline fiber from the building blocks of a soluble cellobiose coarse-grained model, we have provided a systematic way to build MARTINI models for other crystalline biopolymers.

Original languageEnglish
Pages (from-to)465-473
Number of pages9
JournalThe Journal of Physical Chemistry B
Volume119
Issue number2
Publication statusPublished - 15-Jan-2015

    Keywords

  • X-RAY, LIGNOCELLULOSIC BIOMASS, NATIVE CELLULOSE, ELASTIC-MODULUS, FORCE-FIELD, I-BETA, INTERCONVERSION, TRANSFORMATION, SPECTROSCOPY, PRETREATMENT

ID: 17404422