| 分子动力学模拟碳纳米管与蛋白质中功能基团的相互作用 |
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| 引用本文： | 杨鹏军,金邦坤,朱平平,杨海洋.分子动力学模拟碳纳米管与蛋白质中功能基团的相互作用[J].中国科学技术大学学报,2010,40(4). |
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| 作者姓名： | 杨鹏军 金邦坤 朱平平 杨海洋 |
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| 作者单位： | 中国科学技术大学高分子科学与工程系,安徽合肥,230026 |
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| 摘 要： | 采用分子动力学方法模拟了水溶液中单壁碳纳米管(single-walled carbon nanotubes,SWNTs)与由蛋白质中功能基团功能化的自组装单层膜(self-assem bled monolayers,SAMs)的相互作用.研究结果显示由于水分子的溶剂化效应,单壁碳纳米管(SWNTs)与带电荷的SAMs相互作用能量为零.SWNTs与不带电荷的SAMs可以相互吸附,而影响二者吸附的因素中范德华作用占主导地位.同时通过质心距离分析也证明了功能化基团的种类及电离状态对SAMs与SWNTs的相互作用存在影响,并验证了蛋白质原子和SWNTs的有效相互作用距离.
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| 关 键 词： | 单壁碳纳米管 自组装单层膜 功能基团 吸附 分子动力学模拟 |
Molecular dynamic simulation of interactions between SWNTs and functional groups of proteins |
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| YANG Pengjun,JIN Bangkun,ZHU Pingping,YANG Haiyang.Molecular dynamic simulation of interactions between SWNTs and functional groups of proteins[J].Journal of University of Science and Technology of China,2010,40(4). |
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| Authors: | YANG Pengjun JIN Bangkun ZHU Pingping YANG Haiyang |
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| Institution: | YANG Pengjun,JIN Bangkun,ZHU Pingping,YANG Haiyang(Department of Polymer Science , Engineering,University of Science , Technology of China,Hefei 230026,China) |
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| Abstract: | The interactions between SWNTs(single-walled carbon nanotubes) and functionalized SAMs(self-assembled monolayers) in aqueous solution were simulated through the molecular dynamic method.The SAMs were functionalized by the functional groups of proteins.The simulation results showed that the interaction energy between SWNTs and the charged SAMs are zero because of the solvent effect of water molecules.The SWNTs have affinity with the uncharged SAMs,while the van der Waals interaction gives the dominant effect... |
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| Keywords: | single-walled carbon nanotubes self-assembled monolayers functional groups adsorption molecular dynamic simulation |
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