Table 3.

Variations in the number of efficient communications established with the active site with respect to apo simulations (reference distance: 10 Å). The number of new and lost communications is reported in parenthesis.

Ligand	ΔComm (BLAI)	ΔComm (BV6)	ΔComm (BMDR)
INDINAVIR	+25 (38 / 13)	-16 (20 /36)	-26 (3 / 29)
NELFINAVIR	+24 (32 / 8)	-62 (0 / 62)	0 (13 / 13)
RITRONAVIR	+43 (47 / 4)	-22 (7 / 29)	-22 (3 / 25)
TL-3	+37 (41 / 4)	+3 (15 /12)	-6 (9 / 15)
SUBSTRATE	+17 (28 / 11)	+21 (26 / 5)	-15 (3 / 18)
SUBSTRATE (*)	//	//	-8 (7 / 15)
SUBSTRATE (**)	//	//	+1 (13 / 12)

^(*)The BMDR value has been calculated on the last 10 ns of the original MD simulation.

^(**)The BMDR value has been calculated on the 20 ns extension of the MD simulation.