Forced extension of P-selectin construct using steered molecular dynamics

CORC > 力学研究所 > 中国科学院力学研究所 > 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)
刊名	Chinese Science Bulletin
	2004
卷号	49 期号:1 页码:10-17
ISSN号	1001-6538
中文摘要	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.
学科主题	力学
类目[WOS]	Science & Technology - Other Topics
研究领域[WOS]	Multidisciplinary Sciences
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000188979800002
公开日期	2007-06-15
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/17607]
专题	力学研究所_力学所知识产出(1956-2008) 力学研究所_国家微重力实验室
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.