Figure 3 | Scientific Reports

Figure 3

From: Molecular dynamics simulations suggest the potential toxicity of fluorinated graphene to HP35 protein via unfolding the α-helix structure

Figure 3

Analysis of the simulation run-3 of sys-2. (a) Atom contact number between HP35 and fluorinated graphene. (b) Interaction energies between HP35 and the fluorinated graphene. vdW and Coul indicate van der Waals and Coulomb energies, respectively. (c) Hydrogen bond number and Q value of HP35. (d) Root mean square deviation (RMSD) of HP35. (e) Snapshots of HP35 binding to fluorinated graphene at some time points. The contacted basic and aromatic residues are indicated.

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