Molecular Origin of the Self-Assembled Morphological Difference Caused by Varying the Order of Charged Residues in Short Peptides
文献类型：期刊论文
| 作者 | Wang, YT
|
| 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 |
| ISSN号 | 1520-6106 |
| 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. |
| 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. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | 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] |
| 原文出处 | http://dx.doi.org/10.1021/jp506385j |
| 语种 | 英语 |
| WOS记录号 | WOS:000344135700021 |
| 公开日期 | 2015-06-03 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15602]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Wang, YT. 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 | 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 | Wang, YT."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. |
入库方式： OAI收割
来源：理论物理研究所
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