TABLE 3.

Details of the MD simulation conditions for various PX molecules

Molecules	Number of base-pairs	Number of atoms in DNA	Number of water molecules	Number of Na(+) ions	Initial box dimension of the solvated PX DNA
PX55	70	4432	9211	140	45 Å × 66 Å × 149 Å
PX65	76	4813	10360	152	46 Å × 67 Å × 159 Å
PX75	86	5455	12272	172	47 Å × 68 Å × 176 Å
PX85	92	5833	11331	184	45 Å × 64 Å × 186 Å
PX95	98	6215	12138	196	45 Å × 65 Å × 196 Å