Molecular dynamics simulation of PAMAM dendrimer in aqueous solution
文献类型：期刊论文
| 作者 | Han, M; Chen, PQ; Yang, XZ |
| 刊名 | POLYMER
 |
| 出版日期 | 2005-04-25 |
| 卷号 | 46期号:10页码:3481-3488 |
| 关键词 | Molecular Dynamics Pamam Dendrimer Dendrimer Solution |
| ISSN号 | 0032-3861 |
| DOI | 10.1016/j.polymer.2005.02.107 |
| 英文摘要 | The properties of ethylenediamine (EDA) cored and amine surface poly(amidoamine) (PAMAM) dendrimers of generation I through 7 in the explicit solvent were studied by the atomistic force field based molecular dynamics. Since amines are assumed to be protonated the simulation condition is designed to represent the dilute alkali solution. All the generations are spherical in shape, while the higher generations show edges or slightly polyhedral shape. The density profile indicates that the dendrimers are constant density spheres and the densities are independent of generation in this aqueous solution. The scaling properties of the radius of gyration with the numbers of atoms and solvent accessible surface with radius of gyration indicate the PAMAM dendrimers are densely compact structures which result from the highly flexibility confirmed by the terminal group distribution. Dynamic behaviors such as autocorrelation function of the squared radius of gyration and mean square displacement were also studied too. (c) 2005 Elsevier Ltd. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000228601800029 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56033]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Han, M |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China 2.Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, M,Chen, PQ,Yang, XZ. Molecular dynamics simulation of PAMAM dendrimer in aqueous solution[J]. POLYMER,2005,46(10):3481-3488. |
| APA | Han, M,Chen, PQ,&Yang, XZ.(2005).Molecular dynamics simulation of PAMAM dendrimer in aqueous solution.POLYMER,46(10),3481-3488. |
| MLA | Han, M,et al."Molecular dynamics simulation of PAMAM dendrimer in aqueous solution".POLYMER 46.10(2005):3481-3488. |
入库方式： OAI收割
来源：化学研究所
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