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学科主题: 物理化学
题名: Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein
作者: Zhao, Guang-Jiu1;  Cheng, Chang-Li1
通讯作者: 赵广久
关键词: Protein folding ;  Protein unfolding ;  Hydrogen bond ;  Beta-hairpin ;  Steered molecular dynamics
刊名: AMINO ACIDS
发表日期: 2012-08-01
DOI: 10.1007/s00726-011-1150-5
卷: 43, 期:2, 页:557-565
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Biochemistry & Molecular Biology
研究领域[WOS]: Biochemistry & Molecular Biology
英文摘要: Steered molecular dynamics simulations are performed to explore the unfolding and refolding processes of CLN025, a 10-residue beta-hairpin. In unfolding process, when CLN025 is pulled along the termini, the force-extension curve goes back and forth between negative and positive values not long after the beginning of simulation. That is so different from what happens in other peptides, where force is positive most of the time. The abnormal phenomenon indicates that electrostatic interaction between the charged termini plays an important role in the stability of the beta-hairpin. In the refolding process, the collapse to beta-hairpin-like conformations is very fast, within only 3.6 ns, which is driven by hydrophobic interactions at the termini, as the hydrophobic cluster involves aromatic rings of Tyr1, Tyr2, Trp9, and Tyr10. Our simulations improve the understanding on the structure and function of this type of miniprotein and will be helpful to further investigate the unfolding and refolding of more complex proteins.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  ATOMIC-FORCE MICROSCOPY ;  PROTEIN CHROMOPHORE MODELS ;  BETA-HAIRPIN ;  MASS-SPECTROMETRY ;  CONFORMATIONAL STATES ;  BACKBONE CONSTITUENT ;  FLUORESCENT PROTEIN ;  BICYCLIC PEPTIDES ;  COMPLEX-FORMATION
语种: 英语
WOS记录号: WOS:000306365500005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118284
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Guang-Jiu,Cheng, Chang-Li. Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein[J]. AMINO ACIDS,2012,43(2):557-565.
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