4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (ZMA) 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 | 40 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 2920 |
| 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 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 |
| # Exchanges | 4182 | 4199 | 4187 | 4193 | 4197 | 4218 | 4204 | 4231 | 4234 | 4206 | 4213 | 4212 | 4204 | 4245 | 4253 |
| Avg. # Exchanges | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.7409 | 0.6121 |
| RMSd_exp | 1.9361 | 0.5396 |
| RMSdist_first | 1.0140 | 0.6977 |
| RMSdist_exp | 0.9898 | 0.5502 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.6019 | 0.4212 |
| RgyrX | 4.0853 | 0.3750 |
| RgyrY | 4.2906 | 0.4637 |
| RgyrZ | 2.6851 | 0.2126 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.2934 |
| Standard deviation (Å) | 0.5478 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 1.441 |
| C2 | 1.921 |
| C3 | 1.994 |
| O4 | 2.886 |
| C5 | 2.009 |
| C6 | 1.492 |
| C7 | 0.735 |
| C8 | 1.332 |
| C9 | 1.46 |
| N10 | 1.085 |
| C11 | 0.831 |
| N12 | 1.099 |
| N13 | 1.17 |
| C14 | 1.34 |
| N15 | 2.229 |
| N16 | 0.803 |
| N17 | 0.938 |
| C18 | 0.722 |
| N19 | 1.065 |
| C20 | 0.562 |
| C21 | 0.687 |
| C22 | 1.391 |
| C23 | 1.353 |
| C24 | 0.908 |
| O25 | 0.883 |
3D View
Fluctuation Plot