Fig. 6: Computational analysis of integrin–ligand interactions and force-induced dissociation dynamics. | Nature Communications

Fig. 6: Computational analysis of integrin–ligand interactions and force-induced dissociation dynamics.

From: 3D hydrogel platform with macromolecular actuators for precisely controlled mechanical forces on cancer cell migration

Fig. 6

a, b Interactions between the ligand motif and (a) αvβ3 integrin and (b) αvβ6 integrin (RGD/αvβ3 complex Protein Data Bank (PDB) ID: 1L5G, RTD/αvβ6 complex obtained from molecular docking). c The ligand bound to the integrin headpiece in a water box used for equilibration and steered molecular dynamics (SMD) simulations. d Force-induced dissociation trajectory of the ligand from integrin αvβ3 through steered molecular dynamics. The force profiles were obtained from five independent simulations, with the ligand being pulled away from integrin at a speed of v = 0.06 Å⋅ps−1 e Average peak force required for dissociation. For every group, the force calculated were from the same initial state of simulation but with different random seeds. The data in (e) is presented as mean values  ±  S.D. ***P = 0.000179.

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