{3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester (478) 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) | 0 |
| System number of atoms | 2557 |
| 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 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 4149 | 4171 | 4227 | 4195 | 4199 | 4200 | 4219 | 4218 | 4229 | 4236 | 4275 | 4300 | 4297 | 4307 | 4310 |
| Avg. # Exchanges | 0.83 | 0.83 | 0.85 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 3.2281 | 0.5703 |
| RMSd_exp | 2.9333 | 0.5694 |
| RMSdist_first | 1.9652 | 0.4628 |
| RMSdist_exp | 1.6160 | 0.4273 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.5747 | 0.3071 |
| RgyrX | 3.2005 | 0.3133 |
| RgyrY | 3.7950 | 0.5275 |
| RgyrZ | 4.1043 | 0.4225 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 2.2000 |
| Standard deviation (Å) | 1.0250 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 1.881 |
| C2 | 1.973 |
| C3 | 0.877 |
| C4 | 1.457 |
| C5 | 0.998 |
| C6 | 1.387 |
| C7 | 1.27 |
| C8 | 1.126 |
| C9 | 1.864 |
| C10 | 1.905 |
| C11 | 2.648 |
| C12 | 2.684 |
| C13 | 2.898 |
| C14 | 1.467 |
| C15 | 2.604 |
| C16 | 3.566 |
| C17 | 1.205 |
| C18 | 2.159 |
| C19 | 3.211 |
| C20 | 3.553 |
| C21 | 3.101 |
| C22 | 2.023 |
| C23 | 4.319 |
| C24 | 4.438 |
| C25 | 2.345 |
| N1 | 0.869 |
| N2 | 1.431 |
| N3 | 4.806 |
| O1 | 1.11 |
| O2 | 1.209 |
| O3 | 2.505 |
| O4 | 2.326 |
| O5 | 2.235 |
| O6 | 2.277 |
| S1 | 1.274 |
3D View
Fluctuation Plot