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. 2021 Apr 22;8:638396. doi: 10.3389/fmolb.2021.638396

FIGURE 4.

FIGURE 4

Variations of the structural stability and interface interaction of the complex versus constant tensile force. Data were read from the thrice 40-ns “force-clamp” SMD simulations on Model II of the Mac-1–GPIbα complex. (A) The representative time courses of the Cα-RMSD of complex at tensile forces of 0 (blue), 25 (green), 50 (red), and 75 pN (black). The Cα-RMSD fluctuated in a range from 1.0 to 2.5 Å for each tensile force. (B) The distance–time plot at tensile forces of 0, 25, 50, and 75 pN. The distance between the pulled- and fixed-atom fluctuated with an amplitude <5Å around a plateau for each tensile force. (C) Gaussian fitting of the NHB frequencies from thrice 40-ns runs at various tensile forces. (D) and (E) The variations of the mean binding energy E and the mean H-bond number N HB on binding site over 40 ns for three runs versus the tensile force. (F) The normalized dissociation probability f D of complex under various tensile forces. Pearson correlation coefficients for E, N HB, and f D are -0.832, 0.879, and -0.987 if 0 ≤ force ≤ 25 pN but take values of 0.595,−0.766, and 0.749 as 25 pN < force ≤ 75 pN, respectively, with p < 0.05, statistically demonstrating the dependences of E, N HB, and f D on the tensile force. The data in (D), (E), and (F) were shown as the mean ± SD.