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学科主题: 物理化学
题名: Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane
作者: Sun, Hui1;  Chu, Huiying1;  Fu, Ting1;  Shen, Hujun1;  Li, Guohui1
通讯作者: 李国辉
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2013-05-02
DOI: 10.1021/jp312375g
卷: 117, 期:17, 页:4789-4797
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1106
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: in this work, we have investigated in details the origin of the assembly of the DAP12 dimer with only one NKG2C in the activating immunoreceptor complex from thew two aspects of electronic properties and dynamic structures by performing density functional. theory (DFT) calculations and molecular dynamics (MD) simulations.. In. the DFT calculations, we studied the aggregation ability of the NKG2C((TM)) With the DAP12((TM)) dimer and the DAP12((TM))-DAP12((TM))-NKG2C((TM)) complex by analyzing the electrostatic potentials and frontier molecular orbitals (FMOs), and in the MD simulations we mainly investigated the dynamic structures of the DAP12((TM))-DAP12((TM))-NKG2C((TM)) complex and its mutants, as well as the tetramer complex consisting of two DAP12((TM)) and two NKG2C((TM)) helixes without any restriction. Through the studies of the electrostatic potential, the FMOs, and the dynamic structures, we have provided reasonable explanations to some extent for the experimental observation that only one NKG2C can associate with the DAP12 homodimer. The present theoretical results are expected to give valuable information for, further studying the assembly between receptors and signaling Subunits.
关键词[WOS]: PARTICLE MESH EWALD ;  CELL RECEPTORS ;  DYNAMICS ;  COMPLEX ;  SIMULATIONS ;  HYDRATION ;  GROMACS ;  PROTEIN ;  CD94
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000318536700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119405
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Hui,Chu, Huiying,Fu, Ting,et al. Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(17):4789-4797.
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