N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide (43V) 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 | 54 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2223 |
| 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 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.88 | 0.87 |
| # Exchanges | 4258 | 4263 | 4262 | 4306 | 4271 | 4287 | 4319 | 4328 | 4302 | 4289 | 4378 | 4309 | 4348 | 4386 | 4372 |
| Avg. # Exchanges | 0.85 | 0.85 | 0.85 | 0.86 | 0.85 | 0.86 | 0.86 | 0.87 | 0.86 | 0.86 | 0.88 | 0.86 | 0.87 | 0.88 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.9859 | 0.6124 |
| RMSd_exp | 2.3282 | 0.6757 |
| RMSdist_first | 0.8764 | 0.1901 |
| RMSdist_exp | 1.3092 | 0.3014 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 5.5373 | 0.2867 |
| RgyrX | 3.5425 | 0.0825 |
| RgyrY | 5.3214 | 0.3639 |
| RgyrZ | 4.5180 | 0.2646 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.3945 |
| Standard deviation (Å) | 0.6187 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| N1 | 1.583 |
| C4 | 1.319 |
| C5 | 1.664 |
| C6 | 1.513 |
| C7 | 2.396 |
| C8 | 1.986 |
| C10 | 0.505 |
| C13 | 0.865 |
| C15 | 1.16 |
| C17 | 0.859 |
| C20 | 1.469 |
| C21 | 1.594 |
| C22 | 1.408 |
| C24 | 1.617 |
| C1 | 3.105 |
| C2 | 2.255 |
| S1 | 1.374 |
| O1 | 2.202 |
| O2 | 2.176 |
| C3 | 0.499 |
| C25 | 1.277 |
| O3 | 2.103 |
| C9 | 1.144 |
| N2 | 0.873 |
| S2 | 1.078 |
| C11 | 0.484 |
| C12 | 0.415 |
| C16 | 1.12 |
| C14 | 1.185 |
| C18 | 0.636 |
| C19 | 1.01 |
| CL1 | 2.139 |
| C23 | 0.999 |
| CL2 | 1.402 |
3D View
Fluctuation Plot