Multi-scale molecular dynamics simulations and applications on mechanosensitive proteins of integrins

doi:10.1088/1674-1056/abc540

中国物理B ›› 2021, Vol. 30 ›› Issue (3): 38701-.doi: 10.1088/1674-1056/abc540

所属专题： SPECIAL TOPIC — Modeling and simulations for the structures and functions of proteins and nucleic acids

收稿日期:2020-08-08 修回日期:2020-10-14 接受日期:2020-10-28 出版日期:2021-02-22 发布日期:2021-03-05

Multi-scale molecular dynamics simulations and applications on mechanosensitive proteins of integrins

Shouqin Lü(吕守芹)^1,2, Qihan Ding(丁奇寒)^1,2, Mingkun Zhang(张明焜)^1,2,3, and Mian Long(龙勉)^1,2,†

1 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; 2 School of Engineering Science, University of Chinese Academy of Sciences, Beijing 101408, China; 3 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

Received:2020-08-08 Revised:2020-10-14 Accepted:2020-10-28 Online:2021-02-22 Published:2021-03-05
Contact: ^†Corresponding author. E-mail: mlong@imech.ac.cn
Supported by:
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-SSW-JSC018), the Scientific Instrument Developing Project of the Chinese Academy of Sciences (Grant No. GJJSTU20190005), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB22040101).

摘要/Abstract

Abstract: 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.

Key words: molecular dynamics simulations, mechanosensitive protein, allosteric dynamics, integrin

中图分类号: (Molecular dynamics simulation)

87.10.Tf

87.14.E- (Proteins) 87.85.G- (Biomechanics) 33.15.Hp (Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))

. [J]. 中国物理B, 2021, 30(3): 38701-.

Shouqin Lü(吕守芹), Qihan Ding(丁奇寒), Mingkun Zhang(张明焜), and Mian Long(龙勉). Multi-scale molecular dynamics simulations and applications on mechanosensitive proteins of integrins[J]. Chin. Phys. B, 2021, 30(3): 38701-.

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Multi-scale molecular dynamics simulations and applications on mechanosensitive proteins of integrins

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