Figure 1. Simulations in bulk water and on MoS₂ surface.

(A) A snapshot of the control simulation in the bulk water. The initial and final structures of HP35, respectively marked in yellow and cyan, are superimposed in order to show their structural consistency. Water box is depicted with white surface, and two Cl⁻ ions (red spheres) are introduced to neutralize the system. (B) Characteristic structures of HP35 on MoS₂ surface. The initial fold of HP35 on MoS₂ surface is shown in the bottom panel (see Figure S1 for more view angles), and the final denatured proteins obtained at t = 500 ns from three independent runs are displayed in the top. Mo and S atoms of MoS₂ surface are depicted with pink and white van der Waals balls, respectively.