FIGURE 6.

DFT systems. The DFT systems studied include QND molecule (green) and protonated or deprotonated His-251 (A and B), Asp-126 (C), and Trp-36 backbone (D).

DFT systems. The DFT systems studied include QND molecule (green) and protonated or deprotonated His-251 (A and B), Asp-126 (C), and Trp-36 backbone (D).