Molecular Modeling of the Chain Structures of Polybenzoxazines

Chemical Research in Chinese Universities ›› 2002, Vol. 18 ›› Issue (3): 367-369.

• Articles • Previous Articles Next Articles

Molecular Modeling of the Chain Structures of Polybenzoxazines

LIU Xin, GU Yi

State Key Laboratory of Polymer Materials Engineering, Department of Polymer Materials Science and Engineering, Sichuan University, Chengdu 610065, P. R. China

Received:2001-04-09 Online:2002-08-24 Published:2011-08-04
Supported by:
Supported by the National Natural Science Foundation of China(No.59573008).

Abstract

Abstract: The structures and properties of benzoxazines were investigated by virtue of molecular modeling at a molecular level. By means of Cerius software(version 4.0) supplied by Molecular Simulations Inc., the molecular mechanics and the molecular dynamics were performed under a PCFF force field. Five kinds of the polymeric chains of benzoxazines were created by using polymer builder and energy minimization. The relaxation process was conducted with both energy minimization and molecular dynamics.

Key words: Polybenzoxazines, Chain structure, Molecular mechanics, Molecular dynamics, Quantum dynamics

LIU Xin, GU Yi. Molecular Modeling of the Chain Structures of Polybenzoxazines[J]. Chemical Research in Chinese Universities, 2002, 18(3): 367-369.

[1]	QIAN Shengjie, WANG Yanggang, LI Jun. Single Iron-dimer Catalysts on MoS₂ Nanosheet for Potential Nitrogen Activation [J]. Chemical Research in Chinese Universities, 2022, 38(5): 1226-1231.
[2]	LIU Sicheng, SUN Shijun. Combined QSAR/QSPR, Molecular Docking, and Molecular Dynamics Study of Environmentally Friendly PBDEs with Improved Insulating Properties [J]. Chemical Research in Chinese Universities, 2019, 35(3): 478-484.
[3]	ZANG Dongyun, ZHAO Guanjia, LIU Xiaona, YIN Jianguo, MA Suxia. Experimental and Molecular Simulation of Volumetric Properties of Methyl Nonanoate, n-Dodecane, and Their Binary Mixtures [J]. Chemical Research in Chinese Universities, 2019, 35(2): 299-303.
[4]	WU Leichao, HAN Yong, ZHANG Qianrui, ZHU Lin, ZHANG Chuanxin and ZHAO Ruikuan. Molecular Dynamics Simulation: Influence of External Electric Field on Bubble Interface in Air Flotation Process [J]. Chemical Research in Chinese Universities, 2018, 34(6): 939-944.
[5]	YU Zhengfei, HAN Jiarui, LIU Ye, ZHU Jingxuan, TIAN Xiaopian and HAN Weiwei. Molecular Dynamics Simulations and Steered Molecular Dynamics Simulations of Glabridin Bound to Wild Type and V30A Mutant Transthyretin: Ligand-linked Perturbation of Tertiary Conformation [J]. Chemical Research in Chinese Universities, 2018, 34(6): 995-1003.
[6]	YUE Ling. QM/MM Investigations on the Bioluminescent Decomposition of Coelenterazine Dioxetanone in Obelin [J]. Chemical Research in Chinese Universities, 2018, 34(5): 758-766.
[7]	LI Hui, ZOU Huiyuan, LIU Linlin, ZHAO Dongxia, YANG Zhongzhi. Studies on Hydrolysis Mechanism of Anticancer Ruthenium Drug ImH[trans-Ru(Im)₂Cl₄] via ABEEMσπ Polarizable Force Field Combined with QM and MD-FEP [J]. Chemical Research in Chinese Universities, 2017, 33(2): 239-247.
[8]	HAN Yong, ZHU Lilan, ZHANG Yuyan. Molecular Dynamics Simulation for the Impact of External Electric Fields on CaCl₂ Aqueous Solution [J]. Chemical Research in Chinese Universities, 2016, 32(4): 641-646.
[9]	WANG Yan, ZHENG Qingchuan, ZHANG Jilong, XIE Mo, ZHAN Jiuyu, ZHANG Hongxing. How Mutations Affecting the Ligand-receptor Interactions: a Combined MD and QM/MM Calculation on CYP2E1 and Its Two Mutants [J]. Chemical Research in Chinese Universities, 2015, 31(6): 1029-1038.
[10]	ZHANG Zidong, ZHANG Jilong, ZHENG Qingchuan, KONG Chuipeng, LI Zhengqiang, ZHANG Hongxing, MA Jianzhang. Theoretical Investigation on Binding Process of Allophanate to Allophanate Hydrolase [J]. Chemical Research in Chinese Universities, 2015, 31(6): 1023-1028.
[11]	LIU Linlin, ZHAO Dongxia, YANG Zhongzhi. Aggregation of Glycerol Induced by Carbon Nanotubes in Aqueous Solution and Its Influencing Factors [J]. Chemical Research in Chinese Universities, 2015, 31(5): 878-884.
[12]	JIANG Tao, WANG Ning, PENG Shuming, YAN Liuming. Structural and Transport Characteristics of UCl₃ in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study [J]. Chemical Research in Chinese Universities, 2015, 31(2): 281-287.
[13]	LI Wenzhao, MENG Wei, TIAN Pu. Impact of Stable Protein-protein Interaction on Protein Conformational Space [J]. Chemical Research in Chinese Universities, 2015, 31(1): 149-155.
[14]	WU Yunjian, ZHENG Qingchuan, XU Yu, CHU Wenting, CUI Yinglu, WANG Yan, ZHANG Hongxing. Insight into the Urea Binding and K166R Mutation Stabilizing Mechanism of TlpB: Molecular Dynamics and Principal Component Analysis Study [J]. Chemical Research in Chinese Universities, 2014, 30(6): 1011-1017.
[15]	KONG Chui-peng, ZHANG Hong-xing, ZHAO Zeng-xia, ZHENG Qing-chuan. Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid [J]. Chemical Research in Chinese Universities, 2013, 29(3): 545-550.

Molecular Modeling of the Chain Structures of Polybenzoxazines

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments