Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation

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	Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation
	Lv SQ(吕守芹); Long M(龙勉)
刊名	MCB
	2005
卷号	2 期号:4 页码:161-177
ISSN号	6261-3540
中文摘要	Selectin-ligand interactions are crucial to such biological processes as inflammatory cascade or tumor metastasis. How transient formation and dissociation of selectin-ligand bonds in blood flow are coupled to molecular conformation at atomic level, however, has not been well understood. In this study, steered molecular dynamics (SMD) simulations were used to elucidate the intramolecular and intermolecular conformational evolutions involved in forced dissociation of three selectin-ligand systems: the construct consisting of P-selectin lectin (Lec) and epidermal growth factor (EGF)-like domains (P-LE) interacting with synthesized sulfoglycopeptide or SGP-3, P-LE with sialyl Lewis X (sLeX), and E-LE with sLeX. SMD simulations were based on newly built-up force field parameters including carbohydrate units and sulfated tyrosine(s) using an analogy approach. The simulations demonstrated that the complex dissociation was coupled to the molecular extension. While the intramolecular unraveling in P-LESGP-3 system mainly resulted from the destroy of the two anti-parallel sheets of EGF domain and the breakage of hydrogen-bond cluster at the Lec-EGF interface, the intermolecular dissociation was mainly determined by separation of fucose (FUC) from Ca2+ ion in all three systems. Conformational changes during forced dissociations depended on pulling velocities and forces, as well as on how the force was applied. This work provides an insight into better understanding of conformational changes and adhesive functionality of selectin-ligand interactions under external forces.
学科主题	力学
收录类别	EI
语种	英语
公开日期	2007-06-15
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/17207]
专题	力学研究所_力学所知识产出(1956-2008)
推荐引用方式 GB/T 7714	Lv SQ,Long M. Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation[J]. MCB,2005,2(4):161-177.
APA	吕守芹,&龙勉.(2005).Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation.MCB,2(4),161-177.
MLA	吕守芹,et al."Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation".MCB 2.4(2005):161-177.