SMD simulations of shear loading induced dissociation of P-selectin/PSGL-1 complex
Ren P ; Lv SQ(吕守芹) ; Kang YY(康英永) ; Huo B(霍波) ; Long M(龙勉) ; Long, M. (mlong@imech.ac.cn)
会议录名称 3rd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2009
2009
会议名称 3rd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2009
会议日期 June 11, 2009 - June 13, 2009
会议地点 Beijing, China
摘要 Selectin/ligand interactions mediate the tethering and rolling processes of blood cells on vascular surfaces. It has been demonstrated that flow is required during this adhesion process. But the molecular mechanism, e.g. how the shear loading from the hydrodynamic environment of the circulation influences the rupture of selectin/ligand complex, is still unclear. In this study, we simulated the dissociation process of P-selectin/PSGL-1 complex under shear loading at the atomic level. The shear field was established by stretching the top layer of water molecules using SMD method. The dynamic evolvement of microstructure of P-LE/SGP-3 complex, the minimal functional unit of P-selectin/ PSGL-1 complex, for different shear velocity was studied. The simulation results indicated that the extension in PLE occurred before the dissociation of P-LE/SGP-3 complex. During the dissociation process, two anti-parallel β-sheets in EGF and hydrogen bonds at the interface of EGF-Lec domains were broken, but the structure of Lec domain remained unchanged. Under the same initial inclination angle of molecular complex relative to flow direction, structural destruction time decreased but dissociation speed of the complex increased along with the increase of shear velocity. For the same shear velocity, the dissociation of the complex was speeded up when decreasing the initial inclination angle. This work provide a insight into understand the structural bases for the rupture of P-selectin/ PSGL-1 bond at atomic level. ©2009 IEEE.
关键词 Atomic Levels
Blood Cells
Dissociation Process
Flow Direction
Functional Units
Inclination Angles
Induced Dissociation
Lec
Molecular Complexes
Molecular Mechanism
Rolling Process
Selectin
Selectins
Shear Fields
Shear Loadings
Shear Velocities
Simulation Result
Structural Basis
Water Molecule
WOS记录号 WOS:000286342800183
ISBN号 9781424429028
URL 查看原文
收录类别 CPCI-S
; EI
语种 英语
引用统计
文献类型 会议论文
条目标识符 http://dspace.imech.ac.cn/handle/311007/60473
专题 微重力重点实验室
通讯作者 Long, M. (mlong@imech.ac.cn) 推荐引用方式 GB/T 7714
Ren P,Lv SQ,Kang YY,et al. SMD simulations of shear loading induced dissociation of P-selectin/PSGL-1 complex[C]3rd International Conference on Bioinformatics and Biomedical Engineering, iCBBE 2009,2009.
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