Table 2. Free Energies for the Decoupling of Oseltamivir from the Neuraminidase Active Site As Calculated with cMD and Selective aMD for Varying Equilibration and Sampling Periods.

simulation type	equilibration time	sampling time	free energy (kcal/mol)
cMD	1 ns	1 ns	71.0 ± 1.4
		2 ns	70.5 ± 1.5
		3 ns	69.5 ± 1.6
		4 ns	68.4 ± 1.3
	2 ns	1 ns	69.6 ± 2.2
		2 ns	68.5 ± 2.0
		3 ns	67.6 ± 1.5
	3 ns	1 ns	66.8 ± 1.8
		2 ns	66.9 ± 1.2
aMD	250 ps	500 ps	70.5 ± 1.4
		750 ps	69.4 ± 1.0
		1000 ps	69.2 ± 1.2
		1250 ps	68.7 ± 1.1
	500 ps	500 ps	69.2 ± 1.2
		750 ps	69.0 ± 1.1
		1000 ps	68.3 ± 1.2
	750 ps	500 ps	67.9 ± 1.4
		750 ps	67.3 ± 1.5