Table 1 Molecular systems used in MD simulations and the number of each contact type observed at 250 ns of simulation time.
From: Non-apoptotic cell death induction via sapogenin based supramolecular particles
AG | AG-08 | |
|---|---|---|
Number of molecules | 59 | 55 |
Concentration | ~ 60 mM | ~ 60 mM |
Water molecules | 41,704 | 41,388 |
Box size | 1331 nm3 | 1331 nm3 |
Contact type* (at 250 ns) | ||
vdw_clash | 20 | 207 |
vdw | 38 | 86 |
Proximal | 4499 | 6516 |
hbond | 3 | 31 |
w_hbond | 125 | 119 |
Aromatic | 0 | 98 |
Hydrophobic | 991 | 1627 |
Polar | 24 | 108 |
w_polar | 95 | 161 |
Total | 4557 | 6809 |
