6-[n-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide (INL) 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 | 51 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 1956 |
| 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 | 0.73 | 0.75 | 0.76 | 0.78 | 0.80 | 0.81 | 0.81 | 0.82 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 |
| # Exchanges | 3596 | 3747 | 3829 | 3898 | 3925 | 4042 | 4025 | 4081 | 4120 | 4187 | 4217 | 4181 | 4252 | 4206 | 4303 |
| Avg. # Exchanges | 0.72 | 0.75 | 0.77 | 0.78 | 0.79 | 0.81 | 0.81 | 0.82 | 0.82 | 0.84 | 0.84 | 0.84 | 0.85 | 0.84 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.5549 | 0.6004 |
| RMSd_exp | 1.6964 | 0.5151 |
| RMSdist_first | 0.6610 | 0.1986 |
| RMSdist_exp | 0.7856 | 0.1148 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.2834 | 0.0642 |
| RgyrX | 2.4883 | 0.1457 |
| RgyrY | 4.0486 | 0.0904 |
| RgyrZ | 3.7524 | 0.1028 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.0785 |
| Standard deviation (Å) | 0.5113 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| S | 0.607 |
| O | 1.51 |
| O1 | 1.488 |
| N | 1.602 |
| C | 0.406 |
| C1 | 1.141 |
| C2 | 0.695 |
| C3 | 0.495 |
| S1 | 0.924 |
| C4 | 1.171 |
| C5 | 0.849 |
| N1 | 0.322 |
| S2 | 1.316 |
| O2 | 2.308 |
| O3 | 2.339 |
| C6 | 1.381 |
| C7 | 1.256 |
| C8 | 1.383 |
| O4 | 1.205 |
| C9 | 1.368 |
| C10 | 1.225 |
| N2 | 0.719 |
| C11 | 0.507 |
| C12 | 0.297 |
| C13 | 0.696 |
| C14 | 0.881 |
| C15 | 0.77 |
| C16 | 0.688 |
| O5 | 1.097 |
| C17 | 1.708 |
3D View
Fluctuation Plot