3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid (ZST) 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) | -1 |
| System number of atoms | 2014 |
| 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 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.86 | 0.85 | 0.85 | 0.86 | 0.86 |
| # Exchanges | 4140 | 4168 | 4154 | 4140 | 4231 | 4200 | 4203 | 4202 | 4275 | 4187 | 4253 | 4293 | 4234 | 4259 | 4292 |
| Avg. # Exchanges | 0.83 | 0.83 | 0.83 | 0.83 | 0.85 | 0.84 | 0.84 | 0.84 | 0.86 | 0.84 | 0.85 | 0.86 | 0.85 | 0.85 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 2.0633 | 0.5918 |
| RMSd_exp | 1.9484 | 0.4784 |
| RMSdist_first | 0.7582 | 0.1617 |
| RMSdist_exp | 0.8098 | 0.1639 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.5572 | 0.1565 |
| RgyrX | 2.3809 | 0.1695 |
| RgyrY | 4.3070 | 0.2279 |
| RgyrZ | 4.1529 | 0.1974 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.6124 |
| Standard deviation (Å) | 0.6218 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 1.356 |
| O1 | 2.146 |
| C2 | 1.286 |
| C3 | 0.707 |
| C4 | 0.851 |
| C5 | 2.355 |
| C6 | 2.797 |
| C7 | 2.348 |
| C8 | 1.446 |
| N1 | 1.199 |
| N2 | 1.24 |
| C9 | 2.031 |
| C10 | 1.381 |
| C11 | 1.178 |
| C12 | 0.665 |
| C13 | 1.839 |
| C14 | 1.392 |
| C15 | 0.483 |
| C16 | 0.84 |
| N3 | 1.406 |
| S1 | 1.876 |
| C17 | 1.835 |
| C18 | 2.163 |
| O2 | 2.709 |
| O3 | 2.693 |
| C19 | 1.088 |
| F1 | 1.805 |
| F2 | 1.828 |
| F3 | 1.816 |
3D View
Fluctuation Plot