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 | 1645 |
| 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 | 0.75 | 0.75 | 0.77 | 0.79 | 0.80 | 0.82 | 0.82 | 0.83 | 0.83 | 0.84 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 3758 | 3812 | 3862 | 3888 | 3982 | 4072 | 4117 | 4151 | 4147 | 4192 | 4204 | 4303 | 4245 | 4264 | 4294 |
| Avg. # Exchanges | 0.75 | 0.76 | 0.77 | 0.78 | 0.80 | 0.81 | 0.82 | 0.83 | 0.83 | 0.84 | 0.84 | 0.86 | 0.85 | 0.85 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.1996 | 0.2682 |
| RMSd_exp | 1.2984 | 0.2360 |
| RMSdist_first | 0.5285 | 0.1447 |
| RMSdist_exp | 0.6076 | 0.1262 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.1954 | 0.0400 |
| RgyrX | 2.9155 | 0.0779 |
| RgyrY | 3.6656 | 0.0445 |
| RgyrZ | 3.6413 | 0.0437 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 0.7259 |
| Standard deviation (Å) | 0.4845 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| S1 | 0.258 |
| C15 | 0.181 |
| C14 | 0.738 |
| C13 | 0.748 |
| C12 | 0.242 |
| C17 | 0.745 |
| C16 | 0.74 |
| N2 | 0.261 |
| C3 | 0.216 |
| C5 | 0.206 |
| C10 | 1.201 |
| C9 | 1.213 |
| C8 | 0.361 |
| C11 | 0.534 |
| C7 | 1.264 |
| C6 | 1.245 |
| C2 | 0.192 |
| C1 | 0.142 |
| C4 | 0.16 |
| F3 | 1.253 |
| F2 | 1.255 |
| F1 | 1.279 |
| N1 | 0.24 |
| N3 | 1.455 |
| O2 | 1.359 |
| O1 | 1.385 |
3D View
Fluctuation Plot