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

doi:10.1088/1674-1056/abc540

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.

Keywords: molecular dynamics simulations mechanosensitive protein allosteric dynamics integrin

Received: 08 August 2020
Revised: 14 October 2020
Accepted manuscript online: 28 October 2020

PACS:	87.10.Tf	(Molecular dynamics simulation)
	87.14.E-	(Proteins)
	87.85.G-	(Biomechanics)
	33.15.Hp	(Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))

Fund: 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).

Corresponding Authors: ^†Corresponding author. E-mail: mlong@imech.ac.cn

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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 2021 Chin. Phys. B 30 038701

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

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