Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | Ou-yang, ZC ; Wang, YT
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2012 |
| 卷号 | 116期号:34页码:10135-10144 |
| 关键词 | FLUORESCENCE CORRELATION SPECTROSCOPY AMYLOID-LIKE FIBRILS HUNTINGTONS-DISEASE NEURODEGENERATIVE DISEASES IONIC LIQUIDS MONOMERIC POLYGLUTAMINE PROTEIN AGGREGATION MUTANT HUNTINGTIN PEPTIDES MECHANISMS |
| ISSN号 | 1520-6106 |
| 通讯作者 | Wang, YT (reprint author), Chinese Acad Sci, State Key Lab Theoret Phys, Inst Theoret Phys, 55 E Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China. |
| 英文摘要 | The solvent-free multiscale coarse-graining model of polyglutamine was employed to study polyglutamine aggregation at different concentrations and temperatures by means of molecular dynamics simulation. The heterogeneity order parameter (HOP) was used to quantify the polyglutamine aggregation. Our simulation results demonstrate that polyglutamine aggregation is sensitive to concentration and temperature changes. In equilibrium states, polyglutamine molecules fluctuate between aggregating tightly and distributing uniformly. The degree of aggregation monotonically increases with decreasing temperature, but the fluctuation of HOP reaches its maximum at an intermediate temperature. With increasing concentration, the distribution of polyglutamines first changes from more uniform to more nonuniform and then changes back to be more uniform, and the HOP has the widest distribution at the turning point. Simulations with different system sizes indicate that the finite-size effect is trivial and do not change the conclusions drawn for the polyglutamine system. In addition, the composition of the potential energies has been analyzed to confirm that the nonbonded interactions dominate the aggregation of polyglutamines. These results can be thermodynamically understood by considering the competition between the system entropy and molecular interactions, and a statistical model based on HOP has been developed to explain the microscopic mechanism of polyglutamine aggregation. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | Chinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903] |
| 原文出处 | http://dx.doi.org/10.1021/jp210683n |
| 语种 | 英语 |
| WOS记录号 | WOS:000308119900001 |
| 公开日期 | 2014-04-25 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15041]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Ou-yang, ZC,Wang, YT. Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(34):10135-10144. |
| APA | Ou-yang, ZC,&Wang, YT.(2012).Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations.JOURNAL OF PHYSICAL CHEMISTRY B,116(34),10135-10144. |
| MLA | Ou-yang, ZC,et al."Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations".JOURNAL OF PHYSICAL CHEMISTRY B 116.34(2012):10135-10144. |
入库方式： OAI收割
来源：理论物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。