Table 6. Summary of molecular dynamics simulations.
Liganded state simulated |
PDB ID of starting structure |
Number of protein atoms |
Number of water atoms |
Simulation time | Number of replicas |
---|---|---|---|---|---|
PKM2apo | 3BJT | 20104 | 263384 | 400 ns | 5 |
PKM2FBP | 3U2Z | 20122 | 261594 | 420 ns | 5 |