中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations
作者: 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
发表日期: 2012-05-01
DOI: 10.1007/s00214-012-1229-4
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000304363700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138018
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wu, Xiaomin]'s Articles
 [Yang, Gang]'s Articles
 [Zhou, Lijun]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wu, Xiaomin]‘s Articles
 [Yang, Gang]‘s Articles
 [Zhou, Lijun]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace