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学科主题物理化学
Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane
Sun, Hui; Chu, Huiying; Fu, Ting; Shen, Hujun; Li, Guohui; Li GH(李国辉)
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2013-05-02
DOI10.1021/jp312375g
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]PARTICLE MESH EWALD ; CELL RECEPTORS ; DYNAMICS ; COMPLEX ; SIMULATIONS ; HYDRATION ; GROMACS ; PROTEIN ; CD94
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000318536700007
引用统计
被引频次:2[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/321008/119405
专题中国科学院大连化学物理研究所
通讯作者Li GH(李国辉)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Sun, Hui,Chu, Huiying,Fu, Ting,Shen, Hujun,Li, Guohui,&李国辉.(2013).Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane.JOURNAL OF PHYSICAL CHEMISTRY B,117(17),4789-4797.
MLA Sun, Hui,et al."Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane".JOURNAL OF PHYSICAL CHEMISTRY B 117.17(2013):4789-4797.
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