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Deng, L; Wang, YT; Ou-yang, ZC; 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.
Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordFluorescence Correlation Spectroscopy Amyloid-like Fibrils Huntingtons-disease Neurodegenerative Diseases Ionic Liquids Monomeric Polyglutamine Protein Aggregation Mutant Huntingtin Peptides Mechanisms
AbstractThe 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.
2012
ISSN1520-6106
Volume116Issue:34Pages:10135-10144
Subject AreaPhysics
Indexed BySCI
Funding OrganizationChinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; National Natural Science Foundation of China [11121403]; National Basic Research Program of China (973 Program) [2007CB935903]
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Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15041
Collection理论物理所科研产出_SCI论文
Corresponding AuthorWang, 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.
Recommended Citation
GB/T 7714
Deng, L,Wang, YT,Ou-yang, ZC,et al. 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 Deng, L,Wang, YT,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 Deng, L,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.
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