纤维素
材料科学
纤维二糖
高分子科学
纳米纤维
化学工程
纤维
纳米纤维素
分子动力学
超细纤维
纤维素纤维
力场(虚构)
化学物理
复合材料
化学
计算机科学
纤维素酶
计算化学
人工智能
工程类
作者
César A. López,Giovanni Bellesia,Antonio Redondo,Paul Langan,Shishir P. S. Chundawat,Bruce E. Dale,Siewert J. Marrink,S. Gnanakaran
摘要
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 Iβ. The model is able not only to handle a transition from cellulose Iβ 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.
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