Table 3 A summary of the parameters used during MD simulations
System | Ser-Co2+ | Ser-Fe2+ | Cys-Co2+ | Cys-Fe2+ |
|---|---|---|---|---|
Simulation box dimensions (10 Å buffer) | 68.955 Å × 66.128 Å × 90.245 Å | 68.971 Å × 66.143 Å × 90.200 Å | 68.954 Å × 66.129 Å × 90.242 Å | 68.971 Å × 66.188 Å × 90.197 Å |
Total number of atoms | 38479 | 38428 | 38467 | 38455 |
Total number of water molecules | 11513 | 11496 | 11509 | 11505 |
Salt concentration | 0.15 M NaCl | 0.15 M NaCl | 0.15 M NaCl | 0.15 M NaCl |
