Table 1.
Energy differences in kcal/mol of association between the dimer/tetramer, H2A/tetramer, and dimer/DNA constituents as estimated by an MM/GBSA analysis
| System | Interacting segments | ΔEvdW | ΔEelec | ΔEtotal |
|---|---|---|---|---|
| dimer-tetramer | −238.2 ± 6.1 | 113.3 ± 4.8 | −124.9 ± 5.1 | |
| HA2 NCP | H2A-tetramer | −137.9 ± 4.7 | 55.2 ± 3.6 | −82.7 ± 4.4 |
| dimer-DNA | −369.5 ± 7.2 | −27.9 ± 10.6 | −397.4 ± 11.2 | |
| dimer-tetramer | −173.9 ± 4.6 | 83.9 ± 4.8 | −90 ± 19.1 | |
| H2A.B NCP | H2A.B-tetramer | −79.8 ± 3.1 | 32.1 ± 3.7 | −47.7 ± 3.4 |
| dimer-DNA | −357.7 ± 8.8 | −22.7 ± 9.2 | −380.4 ± 10.6 |
A negative value indicates more favorable interactions in the complex relative to in solution. The total interaction energy (ΔEtotal) is a sum of the van der Waals (ΔEvdW) and electrostatic (ΔEelec) interactions.