Table 1. Open in new tab Calculated...

Table 1.

Calculated binding free energies using MM/PBSA

Ligand	Complex	ΔG (kcal/mol)	ΔΔG
1	CGCGAATTCGCG/1	−42.2 ± 0.2^a	+50
2	CGAAAATTTCAAATTTCG/2	−92.0 ± 0.2^a	0

Only the last 80 ns of the whole MD simulation were considered for the calculations.

^aStandard error of mean.

Table 1.

Calculated binding free energies using MM/PBSA

Ligand	Complex	ΔG (kcal/mol)	ΔΔG
1	CGCGAATTCGCG/1	−42.2 ± 0.2^a	+50
2	CGAAAATTTCAAATTTCG/2	−92.0 ± 0.2^a	0

Only the last 80 ns of the whole MD simulation were considered for the calculations.

^aStandard error of mean.