Figure 1

C3N3 structure and initial simulation setups. (a) In the C3N3 structure, the carbon and nitrogen atoms were shown with cyan and blue spheres, respectively. (b,c) The initial simulation setups. We rotated the HP35 protein to acquire two initial systems with the different sides facing the C3N3 (b, defined as sys1, and c, defined as sys2). The HP35 structure is displayed by lime ribbons. The C3N3 nanosheet is depicted by the stick representations. Na+ and Cl- ions are exhibited with pink and iceblue spheres, respectively. The water box boundary of the setups was also shown by gray surfaces.