Figure 1
Hierarcherical relation between the ConfBuster scripts. The third-party program and package dependencies of each script are indicated between parenthesis.
Figure 2
Overview of the ConfBuster conformational search process, illustrated for the macrocycle sopharen A (PDB 1W96). A) The macrocycle is cleaved for the conformational search (only one cleavage is presented for the sake of simplicity, in practice all the single bonds between two atoms that are not chiral centers are cleaved during the search), B) The results include several different conformations, which allows to evaluate the conformational space of the macrocycle, C) The lowest energy conformation identified from the search superposed to the experimental structure, and D) Classification of the conformations identified from the search based on the RMSD clustering and using an energy color scale.