Figure 8. Free MD simulations of a fully-extended conformation.

A. Snapshots of the U1 free MD 3 at indicated times showing the relaxation of a fully-extended integrin. Dashed boxes indicated the location of the α-knee Ca²⁺. B. Time courses of Cα RMSDs relative to the equilibrated bent structure (red and blue) or the starting fully-extended structure (magenta and cyan) in the U1 free MD 3 (red and magenta) and 4 (blue and cyan). C & D. Metal-ion coordination at the α-knee of the extended U1 at the end of the free MD 3 (C) or the bent U1 at the end of equilibration (D). Sticks represent residues and the red sphere represents the α-knee Ca²⁺. E. Time courses of distances between Asp457 of the α_V subunit and the α-knee Ca²⁺ in the U1 free MD 3 (red), the U1 free MD 4 (blue), and the equilibration of the bent U1 (magenta).