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Deng, L; Zhou, P; Zhao, YR; Wang, YT; Xu, H; Wang, YT (reprint author), Chinese Acad Sci, State Key Lab Theoret Phys, Inst Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordParticle Mesh Ewald Amyloid Fibril Alzheimers-disease Dynamics Method Biomolecules Simulations Systems Conformations Distributions Transitions
AbstractIn order to understand how microscopic molecular interactions between short peptides determine their mesoscopic self-assembled morphology, we studied the microscopic assembled structures of the short peptides I4K2 and KI4K, which have the same amino acid composition but different sequences, by using all-atom replica exchange molecular dynamics simulation. We found that, at room temperature, the difference in amino acid sequence does not apparently alter their strong propensity of forming beta-sheets but does strongly affect their assembled stable structures and their appearance probabilities. These differences result from the competition between the electrostatic and hydrophobic interactions among the side chains of the molecules, which are linked up by hydrogen bonds formed between neighboring peptide backbones. Our simulation results not only reveal the molecular origin of the self-assembled morphological difference between I4K2 and KI4K but also demonstrate in general the subtle balance between electrostatic, hydrophobic, and hydrogen bonding interactions in short-peptide self-assembly.
2014
ISSN1520-6106
Volume118Issue:43Pages:12501-12510
Subject AreaPhysics
DOI10.1021/jp506385j
Indexed BySCI
Funding OrganizationNational Natural Science Foundation of China [91227115, 11121403, 21033005]; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073]; Program for New Century Excellent Talents in University [NCET-11-0735] ; National Natural Science Foundation of China [91227115, 11121403, 21033005]; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073]; Program for New Century Excellent Talents in University [NCET-11-0735] ; National Natural Science Foundation of China [91227115, 11121403, 21033005]; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073]; Program for New Century Excellent Talents in University [NCET-11-0735] ; National Natural Science Foundation of China [91227115, 11121403, 21033005]; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073]; Program for New Century Excellent Talents in University [NCET-11-0735]
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Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15602
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 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
Recommended Citation
GB/T 7714
Deng, L,Zhou, P,Zhao, YR,et al. Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(43):12501-12510.
APA Deng, L,Zhou, P,Zhao, YR,Wang, YT,Xu, H,&Wang, YT .(2014).Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides.JOURNAL OF PHYSICAL CHEMISTRY B,118(43),12501-12510.
MLA Deng, L,et al."Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides".JOURNAL OF PHYSICAL CHEMISTRY B 118.43(2014):12501-12510.
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