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题名: Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models
作者: 王延颋 ;  Voth, Gregory A.
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2010
卷号: 114, 期号:26, 页码:8735-8743
关键词: AMYLOID-LIKE FIBRILS ;  IONIC LIQUIDS ;  HUNTINGTONS-DISEASE ;  NEURODEGENERATIVE DISEASES ;  MONOMERIC POLYGLUTAMINE ;  POTENTIAL FUNCTIONS ;  LIPID-BILAYER ;  PEPTIDES ;  PROTEINS ;  KINETICS
学科分类: Physics
通讯作者: Voth, GA , Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA
部门归属: [Voth, GA] Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA; [Voth, GA] Univ Chicago, Computat Inst, Chicago, IL 60637 USA; [Wang, YT] Chinese Acad Sci, Inst Theoret Phys, Key Lab Frontiers Theoret Phys, Beijing 100190, Peoples R China
英文摘要: The multiscale coarse-graining (MS-CG) method is used to construct solvent-free CG models for polyglutamine peptides having various repeat lengths. Because the resulting CG models have fewer degrees of freedom than a corresponding all-atom simulations, they make it possible to study the self-assembly of polyglutamines at high concentrations for the first time by allowing for better equilibration and statistical sampling that is well beyond the range achievable by all-atom models. Molecular dynamics (MD) simulations performed with these models show that polyglutamine monomers with repeat lengths <= 28 fluctuate between their folded and unfolded states. Monomers with 32 or more residues are stable and form alpha-helix solid structures. The degree of monomer compactness increases with chain length in both cases. CG MD simulations of equilibrium polyglutamine aggregates show that even at high concentrations, the system statistically fluctuates between heterogeneous and homogeneous configurations, rather than simply aggregates. The degree of aggregation and fluctuation increases with concentration and chain length. All of these phenomena are consistent with the experimental observations and may be explained by a mechanism that the collective nonbonded interactions between polyglutamine molecules in water solution are only weakly attractive. Finally, this work demonstrates that computer simulation of polypeptides self-assembly and aggregation, which is presently beyond the reach of all-atom MD simulations, is attainable using solvent-free MS-CG models.
资助者: National Science Foundation[CHE-0628257]
收录类别: SCI
原文出处: 查看原文
WOS记录号: WOS:000279282600018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/5079
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Wang, Yanting,Voth, Gregory A.. Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(26):8735-8743.
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