Fig. 5.

Left: Distance between each of the 8 neutral remdesivir molecules and one of the 6SBE molecules present in the simulation box as a function of time. Right: Average distance between all the CD and remdesivir molecules of the same simulation throughout the whole trajectory (top) together with the corresponding standard deviation (bottom). The CD corresponding to the left plot can be easily identified in the right plots as the #7 columns. In the top right plot it can also be seen that several CDs do not interact with any remdesivir molecule during the trajectory while others remain most of the time interacting with the same drug structure.