{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary
TRAJECTORIES
METADATA
| Parameter | Value |
|---|---|
| Method | HamiltonianREMD |
| Number of MD replicas | 16 |
| Length of the MD simulations (ns) | 10 |
| Number of steps between exchanges | 100 |
| Force Field | General Amber Force Field (GAFF) |
| Charge scheme | Semi-Empirical (AM1) |
| REMD Progression | Geometric Progression |
| Initial (low) temperature (K) / Scaling factor | 298 / 1 |
| Final (high) temperature (K) / Scaling factor | 498 / 0.59 |
| Molecule number of atoms | 60 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2493 |
| Box size in simulations (nm) | 0.8 |
| Solvent model | TIP3P |
| Box type in simulations | Octahedron |
| MD ensemble | NVT |
REMD stats
| 1-2 | 2-3 | 3-4 | 4-5 | 5-6 | 6-7 | 7-8 | 8-9 | 9-10 | 10-11 | 11-12 | 12-13 | 13-14 | 14-15 | 15-16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Probabilities | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.85 | 0.86 | 0.87 | 0.86 | 0.86 | 0.87 |
| # Exchanges | 4186 | 4278 | 4173 | 4259 | 4215 | 4293 | 4284 | 4280 | 4258 | 4284 | 4325 | 4322 | 4264 | 4298 | 4336 |
| Avg. # Exchanges | 0.84 | 0.86 | 0.83 | 0.85 | 0.84 | 0.86 | 0.86 | 0.86 | 0.85 | 0.86 | 0.87 | 0.86 | 0.85 | 0.86 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 2.1161 | 0.4771 |
| RMSd_exp | 2.0727 | 0.3805 |
| RMSdist_first | 0.7880 | 0.2088 |
| RMSdist_exp | 0.7721 | 0.1632 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 5.0709 | 0.1490 |
| RgyrX | 4.1882 | 0.1408 |
| RgyrY | 3.5668 | 0.0931 |
| RgyrZ | 4.5986 | 0.1810 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.5894 |
| Standard deviation (Å) | 0.6867 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| O4 | 2.069 |
| S | 1.173 |
| O3 | 2.041 |
| C19 | 2.117 |
| C18 | 0.38 |
| C20 | 0.462 |
| C16 | 1.145 |
| C17 | 1.551 |
| O2 | 1.948 |
| C15 | 1.879 |
| C14 | 1.724 |
| C13 | 0.89 |
| N4 | 1.013 |
| C21 | 1.314 |
| C4 | 1.182 |
| C2 | 2.179 |
| C3 | 2.997 |
| C1 | 3.053 |
| C12 | 1.721 |
| C11 | 1.702 |
| N1 | 0.949 |
| C5 | 0.868 |
| N2 | 0.464 |
| C6 | 0.442 |
| C7 | 1.548 |
| F2 | 2.35 |
| F1 | 2.334 |
| F3 | 2.301 |
| N3 | 1.954 |
| C10 | 2.054 |
| C8 | 1.11 |
| C9 | 1.494 |
| O1 | 2.042 |
3D View
Fluctuation Plot