内皮素-1 在均匀流中构象改变的分子动力学模拟.pdf

-1 518055 ET-1Endothelin-1 ET Endothelin-A ET Endothelin-B A B ET-1 ET ET ET B A B ET-1 ETB ET-1 ET-1 ETB ET-1 -1 B TG 156 A Molecular Dynamics Simulation of Endothelin-1 Conformational Changes within Uniform Flow HUANG Qingsheng XIAO Tianxia ZHANG Jian WEI Yanjie ( Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China ) Abstract Interactions of ET-1 (Endothelin-1) with its receptors ET (Endothelin-A) and ET (Endothelin-B) regulate A B the vascular tone, maintain the blood pressure, and are closely related to cardiovascular diseases. Binding of ET-1 with ET in the vascular endothelium induces vasodilation, while binding with ET and ET in vascular smooth muscle results B A B in vasoconstriction. Because ET-1 only induces vasodilation in vivo when the blood fl ow is present, we speculate that the shear stress of the blood fl ow may control the conformation of ET-1 through its structural fl exibility, thus regulate its binding with ETB . By flow molecular dynamics simulation, the conformational changes of ET-1 in uniform flow were studied with its center of mass constrained. It is found that the C-terminal of ET-1 gets