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题名: Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides
作者: Deng, L ;  Zhou, P ;  Zhao, YR ;  Wang, YT ;  Xu, H
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2014
卷号: 118, 期号:43, 页码:12501-12510
关键词: PARTICLE MESH EWALD ;  AMYLOID FIBRIL ;  ALZHEIMERS-DISEASE ;  DYNAMICS METHOD ;  BIOMOLECULES ;  SIMULATIONS ;  SYSTEMS ;  CONFORMATIONS ;  DISTRIBUTIONS ;  TRANSITIONS
学科分类: Physics
DOI: 10.1021/jp506385j
通讯作者: 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.
部门归属: [Deng, Li ;  Zhou, Peng ;  Zhao, Yurong ;  Xu, Hai] China Univ Petr East China, Ctr Bioengn & Biotechnol, Qingdao 266580, Peoples R China ;  [Wang, Yanting] Chinese Acad Sci, State Key Lab Theoret Phys, Inst Theoret Phys, Beijing 100190, Peoples R China
英文摘要: In 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.
资助者: 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]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000344135700021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15602
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
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.
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