Forced extension of P-selectin construct using steered molecular dynamics

doi:10.1360/03ww0164

IMECH-IR > 力学所知识产出(1956-2008)

	Forced extension of P-selectin construct using steered molecular dynamics
	Lv SQ(吕守芹); Long M(龙勉)
发表期刊	Chinese Science Bulletin
	2004
卷号	49 期号:1 页码:10-17
ISSN	1001-6538
摘要	P-selectin, a 70-nm-long cellular adhesive molecule, possesses elastic and extensible properties when neutrophils roll over the activated endotheliam of blood vessel in inflammatory reaction. Transient formation and dissociation of P-selectin/ligand bond on applied force of blood flow induces the extension of P-selectin and relevant ligands. Steered molecular dynamics simulations were performed to stretch a single P-selectin construct consisting of a lectin (Lec) domain and an epithelial growth factor (EGF)-like domain, where P-selectin construct was forced to extend in water with pulling velocities of 0.005-0.05 nm/ps and with constant forces of 1000-2500 pN respectively. Resulting force-extension profiles exhibited a dual-peak pattern on various velocities, while both plateaus and shoulders appeared in the extension-time profiles on various forces. The force or extension profiles along stretching pathways were correlated to the conformational changes, suggesting that the structural collapses of P-selectin Lec/EGF domains were mainly attributed to the burst of hydrogen bonds within the major beta sheet of EGF domain and the disruptions of two hydrophobic cores of Lee domain. This work furthers the understanding of forced dissociation of P-selectin/ligand bond.
学科领域	力学
DOI	10.1360/03ww0164
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000188979800002
WOS研究方向	Multidisciplinary Sciences
WOS类目	Science & Technology - Other Topics
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/17607
专题	力学所知识产出(1956-2008) 微重力重点实验室
推荐引用方式 GB/T 7714	Lv SQ,Long M. Forced extension of P-selectin construct using steered molecular dynamics[J]. Chinese Science Bulletin,2004,49,1,:10-17.
APA	Lv SQ,&Long M.(2004).Forced extension of P-selectin construct using steered molecular dynamics.Chinese Science Bulletin,49(1),10-17.
MLA	Lv SQ,et al."Forced extension of P-selectin construct using steered molecular dynamics".Chinese Science Bulletin 49.1(2004):10-17.

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