Effects of Deformation Rate on the Unbinding Pathway of the MMP8-Aggrecan_IGD Complex in Cartilage

作     者：Deng Li Shuwei Chang 

作者机构：Department of Civil EngineeringNational Taiwan UniversityTaipei 10617Taiwan 

出 版 物：《Computer Modeling in Engineering & Sciences》 (工程与科学中的计算机建模（英文）)

年 卷 期：2019年第120卷第8期

页      面：305-318页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0835[工学-软件工程] 0811[工学-控制科学与工程] 0701[理学-数学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：Ministerio de Ciencia y Tecnología  MICYT  (107-2218-E-002-064  108-2636-E-002-016) 

主　　题：Mechanical force steered molecular dynamics(SMD) unbinding pathway potential of mean force(PMF) 

摘      要：Mechanical force plays a critical role in the remodeling and degradation of cartilage *** cartilage tissue generates,absorbs,and transmits mechanical force,enabling specific biological processes in our body.A moderate intensity mechanical force is necessary for cartilage tissue remodeling and the adaptation of biomechanical properties,but a high intensity mechanical force can lead to pathological degradation of cartilage ***,the molecular mechanism of cartilage degradation is still *** use full atomistic simulations with SMD simulations to investigate whether the magnitude of mechanical force affects the unbinding pathway of the MMP8-Aggrecan_IGD *** find that when the pulling velocity is slow,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is higher,and a three-step unbinding pathway is *** the other hand,when the pulling velocity is fast,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is lower,and a two-step unbinding pathway is *** results help us to understand how the magnitude of the mechanical force affects the unbinding pathway of the enzyme-ligand complex in cartilage tissue at the molecular level.