| 纤维素二级结构的分子动力学模拟 |
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| 引用本文： | 吴帅,占海艺,王红明,居燕.纤维素二级结构的分子动力学模拟[J].化学物理学报,2012,25(2):191-198. |
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| 作者姓名： | 吴帅 占海艺 王红明 居燕 |
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| 作者单位： | 南昌大学高等研究院，南昌330031;南昌工程学院，南昌330031;南昌大学高等研究院，南昌330031;南昌大学高等研究院，南昌330031 |
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| 基金项目： | The work was supported by the National Natu-ral Science Foundation of China (No.21103082 and No.10947171). Hong-ming Wang also thanks the β-nance support by Nanchang University. |
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| 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.
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| 关 键 词： | β-纤维素，粗粒度模型，二级结构，分子动力学 |
| 收稿时间： | 2011/12/27 0:00:00 |
Secondary Structure Analysis of Native Cellulose by Molecular Dynamics Simulations with Coarse-Grained Model |
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| Shuai Wu,Hai-yi Zhan,Hong-ming Wang and Yan Ju.Secondary Structure Analysis of Native Cellulose by Molecular Dynamics Simulations with Coarse-Grained Model[J].Chinese Journal of Chemical Physics,2012,25(2):191-198. |
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| Authors: | Shuai Wu Hai-yi Zhan Hong-ming Wang and Yan Ju |
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| Institution: | Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China;Nanchang Institute of Technology, Nanchang University, Nanchang 330031, China;Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China;Institute for advanced study, department of chemistry, Nanchang University, Nanchang 330031, China |
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