%0 Journal Article
%T Forced extension of P-selectin construct using steered molecular dynamics
%A Lü
%A Shouqin
%A LONG Mian
%A <br>LU Shouqin & LONG Mian National Microgravity Laboratory
%A Institute of Mechanics
%A Chinese Academy of Sciences
%A Beijing . China Correspondence should be addressed to Long Mian
%J 科学通报(英文版)
%D 2004
%I 
%X 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 β sheet of EGF domain and the disruptions of two hydrophobic cores of Lec domain. This work furthers the understanding of forced dissociation of P-selectin/ligand bond.
%K force
%K extension
%K P-selectin
%K steered molecular dynamics<br>强迫延展
%K 分子动力学
%K 细胞粘合分子
%K 嗜中性白细胞
%K 肿瘤转移
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=E2C61B74F4719FD5B2FBD4FC71C191C8&yid=D0E58B75BFD8E51C&vid=2A3781E88AB1776F&iid=CA4FD0336C81A37A&sid=F3090AE9B60B7ED1&eid=BCA2697F357F2001&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=32