摘要
Molecular dynamics simulation(MDS)is a powerful technology for investigating evolution dynamics of target proteins,and it is used widely in various fields from materials to biology.This mini-review introduced the principles,main preforming procedures,and advances of MDS,as well as its applications on the studies of conformational and allosteric dynamics of proteins especially on that of the mechanosensitive integrins.Future perspectives were also proposed.This review could provide clues in understanding the potentiality of MD simulations in structure–function relationship investigation of biological proteins.
作者
吕守芹
丁奇寒
张明焜
龙勉
Shouqin Lu;Qihan Ding;Mingkun Zhang;Mian Long(Center of Biomechanics and Bioengineering,Key Laboratory of Microgravity(National Microgravity Laboratory),Beijing Key Laboratory of Engineered Construction and Mechanobiology,and CAS Center for Excellence in Complex System Mechanics,Institute of Mechanics,Chinese Academy of Sciences(CAS),Beijing 100190,China;School of Engineering Science,University of Chinese Academy of Sciences,Beijing 101408,China;Chongqing Engineering Research Center of High-Resolution and 3D Dynamic Imaging Technology,Chongqing Institute of Green and Intelligent Technology,Chinese Academy of Sciences,Chongqing 400714,China)
基金
Project supported by the National Key Research and Development Program of China(Grant No.2016YFA0501601)
the National Natural Science Foundation of China(Grant Nos.91642203,31627804,and 11972042)
the Frontier Science Key Project of the Chinese Academy of Sciences(Grant No.QYZDJ-SSWJSC018)
the Scientific Instrument Developing Project of the Chinese Academy of Sciences(Grant No.GJJSTU20190005)
the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB22040101)。
