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Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations
Wu, Xiaomin1; Yang, Gang1,2; Zhou, Lijun1
关键词Protein Folding Molecular Dynamics End-to-end Distance Secondary Structure Tertiary Contacts
刊名THEORETICAL CHEMISTRY ACCOUNTS
2012-05-01
DOI10.1007/s00214-012-1229-4
131期:5
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]IMMUNOGLOBULIN BINDING DOMAIN ; ATOMIC-FORCE MICROSCOPY ; TERMINAL BETA-HAIRPIN ; G B1 DOMAIN ; MOLECULAR-DYNAMICS ; FOLDING DYNAMICS ; B3 DOMAIN ; STABILITY ; MECHANISM ; PEPTIDES
英文摘要Protein folding/unfolding has long represented one of the considerable challenges. In this work, a total of 4.0-mu s explicit solvent MD simulations were performed on protein GB1 through the gradual stretching of its end-to-end distance, identifying a wide range of key intermediates and thus connecting the denatured and native states. The so-obtained results agree well with the available experimental and computational reports. In addition, they provide for the first time many other significant folding events and a clear description of protein GB1 folding/unfolding. The folding initiates at the three turn regions. Then, the three secondary structure units begin shaping in tandem, and their folding events are intersected, whereas the hydrophobic core forms at the very late stage. The non-native contacts play a significant role at the early folding stages. Unexpectedly, the tertiary contacts occur rather early and increase concomitantly with the comprising secondary structure units, which largely determine the formation of tertiary contacts.
语种英语
WOS记录号WOS:000304363700003
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138018
专题中国科学院大连化学物理研究所
作者单位1.NE Forestry Univ, Minist Educ, Key Lab Forest Plant Ecol, Harbin 150040, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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GB/T 7714
Wu, Xiaomin,Yang, Gang,Zhou, Lijun. Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations[J]. THEORETICAL CHEMISTRY ACCOUNTS,2012,131(5).
APA Wu, Xiaomin,Yang, Gang,&Zhou, Lijun.(2012).Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations.THEORETICAL CHEMISTRY ACCOUNTS,131(5).
MLA Wu, Xiaomin,et al."Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations".THEORETICAL CHEMISTRY ACCOUNTS 131.5(2012).
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