4-[4-(4-chloro-phenoxy)-benzenesulfonylmethyl]-tetrahydro-pyran-4-carboxylic acid hydroxyamide (RS1) 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 | 48 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2226 |
| 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 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.88 | 0.87 | 0.88 |
| # Exchanges | 4279 | 4289 | 4259 | 4314 | 4317 | 4349 | 4359 | 4363 | 4338 | 4362 | 4342 | 4377 | 4400 | 4345 | 4380 |
| Avg. # Exchanges | 0.86 | 0.86 | 0.85 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.88 | 0.88 | 0.87 | 0.88 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.8214 | 0.3622 |
| RMSd_exp | 2.3216 | 0.2967 |
| RMSdist_first | 0.6970 | 0.3106 |
| RMSdist_exp | 1.1763 | 0.1412 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.7588 | 0.1773 |
| RgyrX | 4.4697 | 0.2196 |
| RgyrY | 4.1556 | 0.1649 |
| RgyrZ | 2.8328 | 0.0903 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.2811 |
| Standard deviation (Å) | 0.4583 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 1.662 |
| C2 | 1.547 |
| C3 | 1.601 |
| C4 | 1.254 |
| C5 | 0.627 |
| C6 | 1.324 |
| O11 | 1.471 |
| C12 | 1.207 |
| C13 | 1.614 |
| C14 | 1.523 |
| C15 | 0.954 |
| C16 | 1.587 |
| C17 | 1.659 |
| S22 | 1.016 |
| O23 | 1.572 |
| O24 | 1.555 |
| C25 | 0.621 |
| C26 | 0.399 |
| C29 | 0.739 |
| C30 | 1.092 |
| O31 | 1.243 |
| C32 | 1.218 |
| C33 | 0.825 |
| C40 | 0.716 |
| N41 | 1.269 |
| O42 | 1.122 |
| O43 | 1.75 |
| CL2 | 2.705 |
3D View
Fluctuation Plot