(6r,21as)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1h,5h-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraaza-cycloheptadecine-5,8,12,21(9h,13h,21ah)-tetrone (T76) 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 | 68 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 1856 |
| 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 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 4140 | 4201 | 4153 | 4173 | 4183 | 4228 | 4218 | 4260 | 4206 | 4238 | 4303 | 4298 | 4249 | 4314 | 4336 |
| Avg. # Exchanges | 0.83 | 0.84 | 0.83 | 0.83 | 0.84 | 0.85 | 0.84 | 0.85 | 0.84 | 0.85 | 0.86 | 0.86 | 0.85 | 0.86 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.6178 | 0.5524 |
| RMSd_exp | 1.8114 | 0.4719 |
| RMSdist_first | 0.9586 | 0.4183 |
| RMSdist_exp | 1.0826 | 0.2498 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.1221 | 0.2165 |
| RgyrX | 3.3274 | 0.2052 |
| RgyrY | 3.2420 | 0.1829 |
| RgyrZ | 3.5133 | 0.2751 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.3010 |
| Standard deviation (Å) | 0.5975 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 0.653 |
| C2 | 0.576 |
| C3 | 1.296 |
| C4 | 2.108 |
| C5 | 2.151 |
| C6 | 1.401 |
| C7 | 1.177 |
| N8 | 0.867 |
| C9 | 1.011 |
| C10 | 1.023 |
| O11 | 1.384 |
| O12 | 1.053 |
| C18 | 1.496 |
| C19 | 1.439 |
| C20 | 0.956 |
| N21 | 0.657 |
| C29 | 0.576 |
| C30 | 0.456 |
| N31 | 0.638 |
| C32 | 0.92 |
| O33 | 1.636 |
| C34 | 1.079 |
| C35 | 0.99 |
| N38 | 0.981 |
| C41 | 1.096 |
| O42 | 1.833 |
| C43 | 1.286 |
| O44 | 1.045 |
| C45 | 0.858 |
| C47 | 1.621 |
| C48 | 2.123 |
| C49 | 2.172 |
| C50 | 2.053 |
| C51 | 1.574 |
| 8CL6 | 3.349 |
3D View
Fluctuation Plot