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Secondary Structure Analysis of Native Cellulose by Molecular Dynamics Simulations with Coarse-Grained Model
Shuai Wu,Hai-yi Zhan,Hong-ming Wang*,Yan Ju*
Author NameAffiliationE-mail
Shuai Wu Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China  
Hai-yi Zhan Nanchang Institute of Technology, Nanchang University, Nanchang 330031, China  
Hong-ming Wang* Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China hongmingwang@ncu.edu.cn 
Yan Ju* Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China juyang@ncu.edu.cn 
Abstract:
The secondary structure of different Iβcellulose was analyzed by a molecular dynamics sim-ulation with MARTINI coarse-grained force field, where each chain of the cellulose includes 40 D-glucoses units. Calculation gives a satisfied description about the secondary structure of the cellulose. As the chain number increasing, the cellulose becomes the form of a helix, with the diameter of screw growing and spiral rising. Interestingly, the celluloses with chain number N of 4, 6, 24 and 36 do show right-hand twisting. On the contrast, the celluloses with N of 8, 12, 16 chains are left-hand twisting. These simulations indicate that the cel-lulose with chain number larger than 36 will break down to two parts. Besides, the result indicates that 36-chains cellulose model is the most stable among all models. Furthermore, the Lennard-Jones potential determines the secondary structure. In addition, an equation was set up to analyze the twisting structure.
Key words:  Iβcellulose, Coarse-grained model, Secondary structure, Molecular dynamics
FundProject:
纤维素二级结构的分子动力学模拟
吴帅,占海艺,王红明*,居燕*
摘要:
运用分子动力学模拟的方法,详细研究了ˉ-纤维素的二级结构.随着糖链数量的增加,纤维素也变成螺旋型结构. 当糖链数量为6、24和36时,纤维素的结构为右手螺旋. 但是,当糖链数量为8、12、16,时,纤维素的结构为左手螺旋. 计算还表明,当糖链数量为36时,结构最稳定.
关键词:  β-纤维素,粗粒度模型,二级结构,分子动力学
DOI:10.1088/1674-0068/25/02/191-198
分类号: