2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (570) 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 | 70 |
| Molecule charge (simulated) | -1 |
| System number of atoms | 2296 |
| 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 | 0.80 | 0.80 | 0.80 | 0.80 | 0.81 | 0.81 | 0.81 | 0.82 | 0.82 | 0.81 | 0.82 | 0.83 | 0.82 | 0.83 | 0.83 |
| # Exchanges | 3960 | 3992 | 3964 | 4022 | 4045 | 4042 | 4062 | 4105 | 4074 | 4064 | 4100 | 4184 | 4082 | 4161 | 4126 |
| Avg. # Exchanges | 0.79 | 0.80 | 0.79 | 0.80 | 0.81 | 0.81 | 0.81 | 0.82 | 0.81 | 0.81 | 0.82 | 0.84 | 0.82 | 0.83 | 0.83 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 3.0423 | 0.9548 |
| RMSd_exp | 2.9288 | 0.8015 |
| RMSdist_first | 2.0112 | 1.0981 |
| RMSdist_exp | 1.8547 | 0.6407 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 5.4088 | 0.6870 |
| RgyrX | 5.0350 | 0.6919 |
| RgyrY | 4.9287 | 0.7680 |
| RgyrZ | 2.9358 | 0.3505 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 2.5143 |
| Standard deviation (Å) | 0.8679 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| N | 1.169 |
| CA | 1.485 |
| CB | 1.934 |
| CG | 1.567 |
| CD1 | 1.928 |
| CD2 | 1.875 |
| CE1 | 1.928 |
| CE2 | 1.863 |
| CZ | 1.553 |
| OH | 1.865 |
| C1A | 1.253 |
| C1F | 1.599 |
| C1E | 2.299 |
| C1D | 2.804 |
| C1C | 2.746 |
| C1B | 1.991 |
| C1H | 2.728 |
| C1I | 3.259 |
| C1J | 4.14 |
| C1K | 4.557 |
| C1L | 4.319 |
| C1M | 3.453 |
| C1G | 2.069 |
| O1G | 2.55 |
| O3F | 2.386 |
| C3G | 1.858 |
| N3H | 1.743 |
| C3C | 1.782 |
| C3D | 2.263 |
| C3E | 3.335 |
| C3I | 2.428 |
| C3N | 3.004 |
| C3M | 3.79 |
| C3L | 4.088 |
| C3K | 3.877 |
| C3J | 3.101 |
| C3A | 2.207 |
| C3B | 2.348 |
| O2 | 2.869 |
| O1 | 2.82 |
| C | 2.253 |
3D View
Fluctuation Plot