Fig. 4: Conformational search of the dethreading transition state of ROT8.
From: Programmable molecular dethreading towards tunable drug release
a Coverage for a conformational search targeting the dethreading transition state of ROT8. The image overlaps 10% of the investigated conformers (randomly picked). The thicker bonds belong to the macrocycle, and the thinner ones, the axle. Hydrogen atoms are hidden for clarity. The conformers are colored according to their serial number. b A typical example of significant energy difference between conformers for the key dethreading transition state of ROT8. For the conformer candidates, solvated Gibbs free energies were calculated at ωB97X-D/def2-SV(P) level.
