ITP OpenIR  > 理论物理所2014年知识产出
Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides
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.
2014
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
卷号118期号:43页码:12501-12510
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.
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
关键词Particle Mesh Ewald Amyloid Fibril Alzheimers-disease Dynamics Method Biomolecules Simulations Systems Conformations Distributions Transitions
学科领域Physics
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] ; 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]
DOI10.1021/jp506385j
URL查看原文
收录类别SCI
语种英语
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] ; 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]
WOS记录号WOS:000344135700021
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被引频次:18[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/311006/15602
专题理论物理所2014年知识产出
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.
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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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