Table 4 Binding energy calculation from MD trajectory of HIV IN–dsDNA–PSF ternary complex
Energy | Between HIV IN and PSF | Between HIV IN–PSF complex with dsDNA | Between HIV IN–dsDNA complex and PSF |
|---|---|---|---|
VDWAALS | − 104.58 ± 05.42 | − 124.96 ± 7.34 | − 200.52 ± 07.42 |
EEL | − 382.26 ± 28.83 | − 2437.34 ± 128.29 | − 98.61 ± 59.68 |
ΔG (gas) | − 444.72 ± 25.98 | − 2562.31 ± 125.90 | − 299.14 ± 59.26 |
ΔG (Total) | − 41.01 ± 04.53 | − 29.60 ± 09.13 | − 34.60 ± 13.65 |