Fig. 5: Quantum chemical analysis of TRP2–Kme3 interactions.

VDD atomic charges (in mili-a.u., red = negative, blue = positive), and frontier orbitals (with orbital energies in eV, isosurface drawn at 0.03) of (a) Kme3 and (b) TRP2, 5F-TRP2, 6F-TRP2 and 5,6diF-TRP2, computed at BLYP-D3BJ/TZ2P.