Table 1. System Setup for MD Simulations of PVR Bound to the N1 Active Site (N1-PVR), Free in Water (wt-PVR), and in Vacuum (vc-PVR).

	N1-PVR	wt-PVR	vc-PVR
T [K]	300	300	300
no. Na+ ions	3	0	0
total system charge [e]	0	0	0
no. solute atoms	3863	30	30
no. water molecules	17046	1748	0
no. atoms in system	55004	5274	30