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题名: Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations
作者: Deng, L ;  Wang, YT ;  Ou-yang, ZC
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
学科分类: Physics
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.
部门归属: [Deng, Li; Wang, Yanting; Ou-yang, Zhong-can] Chinese Acad Sci, State Key Lab Theoret Phys, Inst Theoret Phys, 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.
资助者: Chinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000308119900001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15041
Appears in Collections:理论物理所2012年知识产出_期刊论文

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Recommended Citation:
Deng, L,Wang, YT,Ou-yang, ZC. 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.
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