N-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide (I48) 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 | 50 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2129 |
| 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 | 0.85 | 0.85 | 0.86 | 0.86 | 0.87 | 0.87 | 0.86 | 0.87 | 0.87 | 0.88 | 0.88 | 0.88 | 0.88 |
| # Exchanges | 4189 | 4211 | 4254 | 4259 | 4297 | 4296 | 4310 | 4311 | 4324 | 4358 | 4378 | 4353 | 4363 | 4376 | 4368 |
| Avg. # Exchanges | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.88 | 0.87 | 0.87 | 0.88 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 2.4471 | 0.5884 |
| RMSd_exp | 2.3609 | 0.5039 |
| RMSdist_first | 1.6126 | 0.5886 |
| RMSdist_exp | 1.3403 | 0.4310 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.4764 | 0.4772 |
| RgyrX | 4.0891 | 0.6082 |
| RgyrY | 3.0779 | 0.1975 |
| RgyrZ | 3.7040 | 0.4578 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.7470 |
| Standard deviation (Å) | 0.6046 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| N1 | 2.209 |
| C2 | 2.218 |
| C3 | 1.724 |
| C4 | 1.042 |
| C5 | 1.677 |
| C6 | 2.263 |
| NA1 | 1.261 |
| CA2 | 1.752 |
| CA3 | 1.823 |
| OA4 | 1.455 |
| C21 | 0.946 |
| C22 | 0.947 |
| C23 | 0.814 |
| C24 | 1.261 |
| C25 | 1.682 |
| C26 | 1.378 |
| C27 | 2.777 |
| NB1 | 1.317 |
| SB2 | 1.286 |
| OBA | 2.189 |
| OBB | 2.172 |
| C31 | 0.954 |
| C32 | 1.834 |
| C33 | 2.707 |
| C34 | 2.98 |
| C35 | 2.692 |
| C36 | 1.81 |
3D View
Fluctuation Plot