Figure 3 | Scientific Reports

Figure 3

From: Bio-mimicking of Proline-Rich Motif Applied to Carbon Nanotube Reveals Unexpected Subtleties Underlying Nanoparticle Functionalization

Figure 3

Screenshots of one representative trajectory of the A2s system (SWCNT with two linked arginines) which shows successfully binding to the SH3 domain.

The acidic residues and functionalized arginines are in Licorice representation, while key binding pocket residues are shown as VDW spheres. (1) At first fCNT was 30  away from the SH3 domain. (2) fCNT quickly found an acidic patch and clamps to it in 6 ns. (3) At 44 ns the clamping broke and (4) fCNT were docking onto the binding pocket sideway. (5) Two arginines made contact with two acidic patches respectively and the entire complex stayed stable to the end of the simulation.

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