(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide (SBR) 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 | 47 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2561 |
| 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 | 0.74 | 0.76 | 0.78 | 0.78 | 0.80 | 0.81 | 0.81 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 |
| # Exchanges | 3702 | 3768 | 3863 | 3927 | 3976 | 4038 | 4064 | 4167 | 4139 | 4196 | 4147 | 4178 | 4251 | 4269 | 4312 |
| Avg. # Exchanges | 0.74 | 0.75 | 0.77 | 0.79 | 0.80 | 0.81 | 0.81 | 0.83 | 0.83 | 0.84 | 0.83 | 0.84 | 0.85 | 0.85 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 2.6249 | 0.6234 |
| RMSd_exp | 2.6570 | 0.7279 |
| RMSdist_first | 1.9452 | 0.8353 |
| RMSdist_exp | 2.1792 | 1.0227 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.2666 | 0.5762 |
| RgyrX | 3.7373 | 0.4011 |
| RgyrY | 2.6378 | 0.3521 |
| RgyrZ | 3.9264 | 0.6667 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.5672 |
| Standard deviation (Å) | 0.6010 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C01 | 1.024 |
| C02 | 1.128 |
| C03 | 0.986 |
| N04 | 0.856 |
| C05 | 0.94 |
| O06 | 1.642 |
| C07 | 0.74 |
| C08 | 1.43 |
| C09 | 1.446 |
| C10 | 0.815 |
| C11 | 1.378 |
| C12 | 1.348 |
| S13 | 1.11 |
| O14 | 1.832 |
| O15 | 1.817 |
| NP6 | 1.82 |
| N17 | 0.967 |
| C18 | 2.083 |
| C19 | 2.465 |
| C20 | 1.112 |
| C21 | 1.791 |
| C22 | 2.686 |
| C23 | 2.852 |
| C24 | 2.549 |
| C25 | 1.875 |
| C26 | 2.055 |
3D View
Fluctuation Plot