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Title: Molecular dynamics simulation of shear- and stretch-induced dissociation of P-selectin/PSGL-1 complex
Author: Kang YY(康英永); Lv SQ(吕守芹); Ren P(任鹏); Huo B(霍波); Long M(龙勉)
Source: BIOPHYSICAL JOURNAL
Issued Date: 2012-01-04
Volume: 102, Issue:1, Pages:112-120
Abstract: By mediating the tethering and rolling of leukocytes on vascular surfaces, the interactions between P-selectin and the P-selectin glycoprotein ligand 1 (PSGL-1) play crucial roles during inflammation cascade. Tensile stretch produced by rolling leukocytes and shear stress exerted by blood flow constitute the two types of mechanical forces that act on the P-selectin/PSGL-1 bond. These forces modulate not only dissociation kinetics of this bond, but also the leukocyte adhesion dynamics. However, the respective contribution of the two forces to bond dissociation and to the corresponding microstructural bases remains unclear. To mimic the mechanical microenvironment, we developed two molecular dynamics approaches;namely, an approach involving the shear flow field with a controlled velocity gradient, and the track dragging approach with a defined trajectory. With each approach or with both combined, we investigate the microstructural evolution and dissociation kinetics of the P-LE/SGP-3 construct, which is the smallest functional unit of the P-selectin/PSGL-1 complex. The results demonstrate that both shear flow and tensile stretch play important roles in the collapse of the construct and that, before bond dissociation, the former causes more destruction of domains within the construct than the latter. Dissociation of the P-LE/SGP-3 construct features intramolecular destruction of the epidermal-growth-factor (EGF) domain and the breaking of hydrogen-bond clusters at the P-selectin-lectin/EGF interface. Thus, to better understand how mechanics impacts the dissociation kinetics of the P-selectin/PSGL-1 complex, we propose herein two approaches to mimic its physiological mechanical environment.
Keyword: Selectin Glycoprotein Ligand-1 ; Granule Membrane-Protein ; P-Selectin ; Cell-Adhesion ; Beta-Switch ; Endothelial-Cells ; Catch Bonds ; Ib-Alpha ; Flow ; Transition
Language: 英语
Indexed Type: SCI
Corresponding Author: Huo, B (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100080, Peoples R China.
Correspondent Email: huobo@imech.ac.cn;mlong@imech.ac.cn
Related URLs: 查看原文
WOS ID: WOS:000298825400014
ISSN: 0006-3495
Rank: [Kang, Yingyong;Lv, Shouqin;Ren, Peng;Huo, Bo;Long, Mian] Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Natl Micrograv Lab, Beijing 100080, Peoples R China;[Kang, Yingyong;Lv, Shouqin;Ren, Peng;Huo, Bo;Long, Mian]Chinese Acad Sci, Inst Mech, Ctr Biomech & Bioengn, Beijing 100080, Peoples R China
Subject: 交叉与边缘领域的力学::生物力学
Department: NML分子-细胞生物力学与空间生命科学
Classification: 一类
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/46556
Appears in Collections:国家微重力实验室_期刊论文

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Recommended Citation:
康英永;吕守芹;任鹏;霍波;龙勉.Molecular dynamics simulation of shear- and stretch-induced dissociation of P-selectin/PSGL-1 complex,BIOPHYSICAL JOURNAL,2012,102(1):112-120
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