Emperador…Orozco {J Chem Theory Comput 11: 5929}

PACSAB: Coarse-Grained Force Field for the Study of Protein-Protein Interactions and Conformational Sampling in Multiprotein Systems. J Chem Theory Comput. 2015 Dec 8;11(12):5929-38. doi: 10.1021/acs.jctc.5b00660.
Crystallographic structure (left) and best scored false positive (right) for the complex with PDB code 1GPW. The receptor is colored in dark blue and the ligand in red. The figure on the left shows the position of the ligand (cyan) after the PACSAB simulation. The figure on the right shows snapshots of the ligand during the simulation, in a time-increasing colorscale (from red to blue).