Table 2. Summary of MD-based computational electrophysiology simulations of the NaK channel.
Simulations of NaK (PDB entry 6v8y) for Na+ and K+ using different force fields (Amber: Amber99sb; CHARMM: CHARMM36) and varying transmembrane voltages.
| Ion | Force field | Ion imbalance | Voltage (mV) | Time (µs) | No. of production runs | Inward permeation (number µs−1) | Inward conductance (number µs−1) | Outward permeation (number µs−1) | Outward conductance (number µs−1) |
|---|---|---|---|---|---|---|---|---|---|
| K+ | Amber | 2 | 390 ± 30 | 5 | 5 | 2 ± 1 | 0.8 ± 0.4 | 0 | 0 |
| K+ | Amber | 4 | 600 ± 30 | 5 | 5 | 4 ± 3 | 1.1 ± 0.8 | 1 ± 2 | 0.3 ± 0.5 |
| K+ | CHARMM | 2 | 380 ± 60 | 5 | 10 | 1 ± 1 | 0.4 ± 0.4 | 3 ± 3 | 1.3 ± 1.3 |
| Na+ | Amber | 2 | 380 ± 60 | 5 | 5 | 0 | 0 | 0 | 0 |
| Na+ | Amber | 4 | 640 ± 50 | 2.5 | 5 | 0 | 0 | 0 | 0 |
| Na+ | CHARMM | 2 | 340 ± 10 | 5 | 10 | 0 | 0 | 0 | 0 |