Theoretical Elucidation of the Origin for Assembly of the DAP12 Dimer with Only One NKG2C in the Lipid Membrane

	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
刊名	journal of physical chemistry b
	2013-05-02
卷号	117 期号:17 页码:4789-4797
通讯作者	李国辉
产权排序	待补充
合作状况	英
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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
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
收录类别	SCI
资助信息	1，1
原文出处	4797
语种	英语
WOS记录号	WOS:000318536700007
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119405]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	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.(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.