Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (815) 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 | 50 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2120 |
| 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 | 0.81 | 0.82 | 0.83 | 0.83 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 | 0.85 | 0.86 | 0.86 |
| # Exchanges | 4062 | 4081 | 4113 | 4152 | 4150 | 4141 | 4193 | 4207 | 4183 | 4262 | 4271 | 4282 | 4269 | 4292 | 4283 |
| Avg. # Exchanges | 0.81 | 0.82 | 0.82 | 0.83 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 | 0.85 | 0.86 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 2.2808 | 0.8096 |
| RMSd_exp | 2.5571 | 0.3738 |
| RMSdist_first | 1.6422 | 0.6300 |
| RMSdist_exp | 1.6291 | 0.3356 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.8185 | 0.5156 |
| RgyrX | 4.1207 | 0.4585 |
| RgyrY | 4.4725 | 0.6692 |
| RgyrZ | 3.0484 | 0.1842 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.9067 |
| Standard deviation (Å) | 0.5578 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C | 1.906 |
| C1 | 2.172 |
| C2 | 1.675 |
| C3 | 1.123 |
| C4 | 1.022 |
| C5 | 1.23 |
| C6 | 2.474 |
| C7 | 2.645 |
| N | 2.495 |
| C8 | 1.914 |
| C9 | 1.606 |
| C10 | 2.371 |
| C11 | 2.544 |
| C12 | 2.557 |
| N1 | 2.322 |
| C13 | 1.509 |
| C14 | 1.369 |
| C15 | 0.774 |
| S | 1.78 |
| N2 | 1.887 |
| C16 | 1.511 |
| C17 | 1.846 |
| C18 | 2.789 |
| N3 | 1.395 |
| S1 | 1.127 |
| O | 1.876 |
| O1 | 1.969 |
| O2 | 1.692 |
| N4 | 2.707 |
| C19 | 1.969 |
| C20 | 2.853 |
3D View
Fluctuation Plot