Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale
Fig 7
Superposition of clustered models of Src and Abl1.
Superposed renderings of nine models each for Src and Abl1, giving some indication the diversity of conformations generated by Ensembler. The models for each target were divided into three sequence identity ranges (as in Fig 5), and RMSD-based k-medoids clustering was performed (using the msmbuilder clustering package [18]) to select three clusters from each. The models shown are the centroids of each cluster. Models are colored and given transparency based on their sequence identity, so that high sequence identity models are blue and opaque, while lower sequence identity models are transparent and red.