Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale
Fig 6
Distribution of final energies from implicit solvent MD refinement of TK catalytic domain models.
To illustrate how the energies are affected by sequence identity, the models are separated into three sequence identity classes: high identity (55–100%), moderate identity (35–55%), and remote identity (0–35%). The plotted distributions have been smoothed using kernel density estimation. Refinement simulations were carried out at the default temperature of 300 K.