Here one can find the starting conformations used in the paper for the protein ligand complex, the ligand in vacuum, the ligand in water (only lig 1 to 6), the box of water, and the APO protein (PDBid 2OSS).
The cryst conformations are the same used in the paper: http://dx.doi.org/10.1039/C5SC02678D with the only difference being that we had to add one dummy atom on the center of mass of the protein because of how the pulling algorithm in gromacs deals with periodic boundary conditions. For the case of ligand 11 that has 2 configurations in the orgininal paper, we used only one of them (the first one).
The docked conformations of ligand 6, 7, and 8 have been obtained with autodock, and are therefore not the same as the ones in the paper http://dx.doi.org/10.1039/C5SC02678D .


