Figure 4. Molecular dynamics simulations suggest that c-SWCNTs can block the exit channel of CYP3A4.

The last frames of three independent trajectories of Model 1 (side-by-side; consult main text) running for 120 ns (A). The key hydrophobic and aromatic residues of CYP3A4 binding to c-SWCNT of three trajectories (B). The red van der Waals (vdW) balls represent the 2e channel and the active center is shown by purple sticks.