Figure 2. Conservation of Total Energy During PXR-RXR Simulations.

Total energy (kcal/mol), used as a measure of overall simulation stability, remains relatively constant during the course of both the PXR-RXR heterodimer (A) and PXR-RXR heterotetramer (B) simulations, particularly during the final 10 ns used for analysis (boxed). Both the total energy (grey diamonds) and a running average (black line) are shown.