MARTINI Coarse-Grained Model for Crystalline Cellulose MicrofibersLopez, 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.
Research output: Contribution to journal › Article › Academic › peer-review
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.
|Number of pages||9|
|Journal||The Journal of Physical Chemistry B|
|Publication status||Published - 15-Jan-2015|
- X-RAY, LIGNOCELLULOSIC BIOMASS, NATIVE CELLULOSE, ELASTIC-MODULUS, FORCE-FIELD, I-BETA, INTERCONVERSION, TRANSFORMATION, SPECTROSCOPY, PRETREATMENT