4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide (CEL) 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 | 40 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 1573 |
| 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 | 0.76 | 0.76 | 0.78 | 0.79 | 0.81 | 0.82 | 0.83 | 0.83 | 0.84 | 0.84 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 3768 | 3804 | 3856 | 3942 | 4055 | 4087 | 4082 | 4143 | 4195 | 4207 | 4269 | 4291 | 4314 | 4282 | 4301 |
| Avg. # Exchanges | 0.75 | 0.76 | 0.77 | 0.79 | 0.81 | 0.82 | 0.82 | 0.83 | 0.84 | 0.84 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.1640 | 0.2611 |
| RMSd_exp | 1.2457 | 0.2144 |
| RMSdist_first | 0.5034 | 0.1350 |
| RMSdist_exp | 0.5780 | 0.1199 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.1951 | 0.0409 |
| RgyrX | 3.3352 | 0.0768 |
| RgyrY | 2.8484 | 0.0443 |
| RgyrZ | 3.9942 | 0.0497 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 0.6883 |
| Standard deviation (Å) | 0.4897 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| S1 | 0.255 |
| C15 | 0.18 |
| C14 | 0.506 |
| C13 | 0.516 |
| C12 | 0.241 |
| C17 | 0.516 |
| C16 | 0.505 |
| N2 | 0.259 |
| C3 | 0.216 |
| C5 | 0.206 |
| C10 | 1.24 |
| C9 | 1.26 |
| C8 | 0.355 |
| C11 | 0.525 |
| C7 | 1.214 |
| C6 | 1.204 |
| C2 | 0.191 |
| C1 | 0.139 |
| C4 | 0.162 |
| F3 | 1.281 |
| F2 | 1.264 |
| F1 | 1.243 |
| N1 | 0.239 |
| N3 | 1.45 |
| O2 | 1.376 |
| O1 | 1.352 |
3D View
Fluctuation Plot