Investigation of the structural and dynamic basis of kinesin dissociation from microtubule by atomistic molecular dynamics simulations  

作　　者：Jian-Gang Wang Xiao-Xuan Shi Yu-Ru Liu Peng-Ye Wang Hong Chen Ping Xie 王建港;史晓璇;刘玉如;王鹏业;陈洪;谢平(School of Material Science and Engineering,Central South University of Forestry and Technology,Changsha 410004,China;Key Laboratory of Soft Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China)

机构地区：[1]School of Material Science and Engineering,Central South University of Forestry and Technology,Changsha 410004,China [2]Key Laboratory of Soft Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Chinese Physics B》2022年第5期756-765,共10页中国物理B（英文版）

摘　　要：Kinesin is a molecular motor that can step processively on microtubules via the hydrolysis of ATP molecules.An important factor characterizing the processivity of the kinesin motor is its dissociation from the microtubule.Here,using all-atom molecular dynamics simulations,we studied the dissociation process of the kinesin head in weak-microtubulebinding or ADP state from tubulin on the basis of the available high-resolution structural data for the head and tubulin.By analyzing the simulated snapshots of the structure of the head-tubulin complex we provided detailed structural and dynamic information for the dissociation process.We found that the dissociation of the head along different directions relative to the tubulin exhibits very different dynamic behaviors.Moreover,the potential forms or energy landscapes of the interaction between the head and tubulin along different directions were determined.The studies have important implications for the detailed molecular mechanism of the dissociation of the kinesin motor and thus are critical to the mechanism of its processivity.

关 键 词：KINESIN DISSOCIATION energy landscape molecular dynamics simulation 

分 类 号：O56[理学—原子与分子物理] Q245[理学—物理]