Figure 1.
Flowchart of the normal-mode-analysis–monitored energy minimization procedure.
mwRMSD stands for mass–weighted root mean square deviation.
Figure 2.
Process for generating the six different local minimum conformations of dithiobiurea used in a docking study to reproduce the dithiobiurea–18-crown-6 crystal structure.
Figure 3.
Six different local minimum conformations of dithiobiurea generated by the normal-mode-analysis–monitored energy minimization procedure.
The carbon, nitrogen, and sulfur atoms are green, blue, and orange, respectively.
Figure 4.
Six energetically indistinguishable dithiobiurea–18-crown-6 complexes generated by the EUDOC program using local minimum conformations of dithiobiurea.
The carbon, nitrogen, and sulfur atoms are green, blue, and orange, respectively.
Figure 5.
The dithiobiurea–18-crown-6 complex with the strongest intermolecular interaction energy that was identified by the EUDOC program using local minimum conformations of dithiobiurea.
The nitrogen and sulfur atoms are blue and orange, respectively. The carbon atoms of the primary and neighboring hosts are green and yellow, respectively.
Table 1.
Energies and structural differences of dithiobiurea–18-crown-6 complexes identified by the EUDOC program using six local minimum conformations of dithiobiurea.
Table 2.
Accurate reproduction of 22 guest–host complex crystal structures using guest local minimum conformations generated by the normal-mode-analysis–monitored energy minimization procedure.