3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid (STC) 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 | 26 |
| Molecule charge (simulated) | -1 |
| System number of atoms | 1076 |
| 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 | 0.82 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 4102 | 4175 | 4168 | 4184 | 4169 | 4219 | 4238 | 4274 | 4247 | 4272 | 4221 | 4287 | 4240 | 4336 | 4283 |
| Avg. # Exchanges | 0.82 | 0.84 | 0.83 | 0.84 | 0.83 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.84 | 0.86 | 0.85 | 0.87 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 0.8887 | 0.3442 |
| RMSd_exp | 0.9733 | 0.2363 |
| RMSdist_first | 0.5442 | 0.1467 |
| RMSdist_exp | 0.6222 | 0.1228 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.0799 | 0.1835 |
| RgyrX | 1.9364 | 0.1776 |
| RgyrY | 2.7611 | 0.2172 |
| RgyrZ | 2.7371 | 0.3076 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 0.7734 |
| Standard deviation (Å) | 0.3652 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| N1 | 0.794 |
| C2 | 0.398 |
| C3 | 1.247 |
| C4 | 1.226 |
| C5 | 1.399 |
| C6 | 1.268 |
| C7 | 0.813 |
| CL8 | 1.411 |
| S13 | 0.46 |
| C15 | 0.272 |
| O16 | 0.686 |
| O17 | 0.6 |
| C18 | 0.359 |
| C19 | 0.587 |
| S20 | 0.859 |
| C21 | 0.344 |
| C22 | 0.907 |
| O23 | 0.515 |
| O24 | 0.55 |
3D View
Fluctuation Plot