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Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models
Wang, Yanting; Voth, Gregory A.; Voth, GA , Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA
2010
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
卷号114期号:26页码:8735-8743
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.
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
关键词Amyloid-like Fibrils Ionic Liquids Huntingtons-disease Neurodegenerative Diseases Monomeric Polyglutamine Potential Functions Lipid-bilayer Peptides Proteins Kinetics
学科领域Physics
资助者National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257]
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收录类别SCI
资助者National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257] ; National Science Foundation[CHE-0628257]
WOS记录号WOS:000279282600018
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被引频次:32[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5079
专题理论物理所SCI论文
通讯作者Voth, GA , Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA
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Wang, Yanting,Voth, Gregory A.,Voth, GA , Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA. Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(26):8735-8743.
APA Wang, Yanting,Voth, Gregory A.,&Voth, GA , Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA.(2010).Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models.JOURNAL OF PHYSICAL CHEMISTRY B,114(26),8735-8743.
MLA Wang, Yanting,et al."Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models".JOURNAL OF PHYSICAL CHEMISTRY B 114.26(2010):8735-8743.
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