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Steered molecular dynamics simulation of force triggering the integrin αIIbβ3 extension via its ligand

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Abstract

Integrin αIIbβ3 expresses on the plasma membrane of platelets, which can be activated by mechanical pulling force from its ligand. Herein, we performed all-atom molecular dynamics (MD) simulations on the full-length integrin embedded in the membrane with a ligand, fibronectin (FN), attaching to the integrin head. A pulling force was applied to the ligand in the MD simulations. The force applied on the ligand could transmit to the integrin head through the transient interaction, and have chances to induce the extension of the integrin. The loading rate affects the pulling force but has limited effects on the integrin extension. Our simulation showed the mechanical force could induce the conformational change of the membrane-embedded integrin.

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Data availability

The datasets generated during and/or analyzed during the current study are not publicly available due to the extremely large data volume but are available from the corresponding author upon reasonable request.

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Acknowledgements

This work is supported by grants from the National Natural Science Foundation of China (12272216 and 12172204) and the Natural Science Foundation of Shanghai (22ZR1423500).

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  1. School of Mechanics and Engineering Science, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai, 200072, China

    Kang Wang & Zhenhai Li

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Correspondence to Zhenhai Li.

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Wang, K., Li, Z. Steered molecular dynamics simulation of force triggering the integrin αIIbβ3 extension via its ligand. Eur. Phys. J. Spec. Top. 232, 2773–2781 (2023). https://doi.org/10.1140/epjs/s11734-023-00965-8

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