Table 3. Gaussian accelerated molecular dynamics (GaMD) simulations of the M4 muscarinic acetylcholine receptor (mAChR).
| System | Method |
|---|---|
| M4-Gi1-Ipx (cryo-EM structure) | GaMD (3 × 500 ns) |
| M4-Gi1-Ipx-VU154 (cryo-EM structure) | GaMD (3 × 500 ns) |
| M4-Gi1-Ipx-LY298 (cryo-EM structure) | GaMD (3 × 500 ns) |
| M4-Gi1-ACh (cryo-EM structure) | GaMD (3 × 500 ns) |
| M4-D432E-Gi1-Ipx-VU154 | GaMD (3 × 500 ns) |
| M4-T433R-Gi1-Ipx-VU154 | GaMD (3 × 500 ns) |
| M4-Gi1-ACh-VU154 | GaMD (3 × 500 ns) |
| M4-Gi1-ACh-LY298 | GaMD (3 × 500 ns) |
| M4-Gi1-VU154 | GaMD (3 × 500 ns) |
| M4-Gi1-LY298 | GaMD (3 × 500 ns) |
| M4-VU154 | GaMD (3 × 1000 ns) |
| M4-LY298 | GaMD (3 ×1000 ns) |