Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations
文献类型：期刊论文
| 作者 | Wu, Xiaomin1; Yang, Gang1,2; Zhou, Lijun1 |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2012-05-01 |
| 卷号 | 131期号:5 |
| 关键词 | Protein folding Molecular dynamics End-to-end distance Secondary structure Tertiary contacts |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000304363700003 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138018]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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