| 宁左云,聂长明*,周凌云,任兴业，,石春雨.计算机模拟探讨磺胺分子印迹聚合体系[J].南华大学学报(自然科学版),2011,25(4):97~101.[NING Zuo-yun1,NIE Chang-ming1*,ZHOU Ling-yun2,REN Xing-ye3,4,SHI Chun-yu1.Study on the Sulfonamide Molecular Imprinted PolymerSystem by Computer Simulation[J].Journal of University of South China(Science and Technology),2011,25(4):97~101.] |
| 计算机模拟探讨磺胺分子印迹聚合体系 |
| Study on the Sulfonamide Molecular Imprinted PolymerSystem by Computer Simulation |
| 投稿时间：2011-10-19 |
| DOI： |
| 中文关键词: 计算模拟 磺胺 分子印迹 功能单体 溶剂化能 |
| 英文关键词:molecular simulation sulfonamide molecular imprinted polymer functional monomer solvation energy |
| 基金项目:湖南省优秀博士学位论文基金资助项目(2008YBX01)；湖南省科技计划基金资助项目（06FJ54104） |
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| 中文摘要: |
| 磺胺主要用于抗菌消炎，但易产生耐药性.本文以磺胺(SNM)为模板，甲基丙烯酸(MAA)、丙烯酰胺(AM)、丙烯酸(AA)、三氟甲基丙烯酸(TFMAA)为功能单体，利用量子化学方法，采用DFT/B31YT/6-311++G**基组优化计算模板与功能单体的结构参数和能量来研究磺胺分子印迹聚合体系的不同功能单体和磺胺相互作用的强弱，结果表明，磺胺分子印迹体系的最佳功能单体为丙烯酰胺(AM).同时也计算模拟了分子印迹体系的溶剂化能大小，选择出了体系的最佳溶剂为三氯甲烷.研究结果对磺胺分子印迹的合成具有理论参考意义. |
| 英文摘要: |
| The sulfonamide is a medicament to anti-virus and anti-inflammation,but it is easy to bear the medicine.In the paper,the template molecule is sulfonamide,and Methacrylic acid (MAA),Acrylamide (AM),acrylic acid (AA),and propenoic acid (TFMAA) as the function monomers.The Geometry conformation and energy of the template molecule and function monomers was calculated by the quantum method,with DFT/B31YT/6-311++G**set.Calculating the binding energy of sulfonamide with above monomers and the solvation energy of SNM-MIP system,we learned that Acrylamide(AM) is the best function and chloroform is the best solvent.The results described above have given an insight into the interaction of the sulfonamide molecular imprinted polymers,which provide theoretical reference for SNM-MIPs. |
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