MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

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• 作者：C茅sar A. L贸pez ; Giovanni Bellesia ; Antonio Redondo ; Paul Langan ; Shishir P. S. Chundawat ; Bruce E. Dale ; Siewert J. Marrink ; S. Gnanakaran
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：January 15, 2015
• 年：2015
• 卷：119
• 期：2
• 页码：465-473
• 全文大小：465K
• ISSN：1520-5207

文摘

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尾. The model is able not only to handle a transition from cellulose I尾 to another cellulose allomorph, cellulose III_I, 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.