4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide (1KS) 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 | 61 |
Molecule charge (simulated) | 0 |
System number of atoms | 2638 |
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 | 0.86 | 0.86 | 0.87 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.88 | 0.87 | 0.87 | 0.88 | 0.88 |
# Exchanges | 4319 | 4335 | 4320 | 4285 | 4326 | 4336 | 4337 | 4346 | 4354 | 4358 | 4368 | 4429 | 4362 | 4405 | 4397 |
Avg. # Exchanges | 0.86 | 0.87 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 | 0.89 | 0.87 | 0.88 | 0.88 |
RMSd Averages
Reduced chart version
Name | Average (Å) | Standard deviation (Å) |
---|---|---|
RMSd_first | 1.0103 | 0.2394 |
RMSd_exp | 1.1339 | 0.2913 |
RMSdist_first | 0.5963 | 0.1559 |
RMSdist_exp | 0.5930 | 0.1533 |
RMSd Plot

Rgyr Averages
Reduced chart version
Name | Average (Å) | Standard deviation (Å) |
---|---|---|
Rgyr | 5.5701 | 0.1480 |
RgyrX | 4.8579 | 0.1392 |
RgyrY | 4.1164 | 0.1273 |
RgyrZ | 4.6372 | 0.1127 |
Rgyr Plot

Fluctuation Averages
Name | Atomic_Fluct |
Average (Å) | 0.7289 |
Standard deviation (Å) | 0.3108 |
Atoms list
Atom name | Fluctuation (Å) |
---|---|
F1 | 0.895 |
C1 | 0.645 |
O1 | 0.582 |
N1 | 0.477 |
C10 | 0.546 |
C11 | 0.656 |
C12 | 0.744 |
C13 | 0.697 |
C14 | 0.606 |
C15 | 0.501 |
C16 | 0.345 |
C17 | 0.325 |
C18 | 0.755 |
C19 | 1.122 |
C2 | 0.518 |
F2 | 1.463 |
N2 | 0.687 |
C20 | 1.065 |
C21 | 0.677 |
C22 | 0.345 |
C23 | 0.477 |
C24 | 0.87 |
C25 | 0.937 |
C26 | 1.302 |
C3 | 0.333 |
F3 | 1.471 |
N3 | 0.71 |
C4 | 0.629 |
F4 | 1.428 |
N4 | 0.783 |
C5 | 0.293 |
N5 | 0.865 |
C6 | 0.621 |
N6 | 0.755 |
C7 | 0.747 |
C8 | 0.346 |
C9 | 0.751 |
3D View

Fluctuation Plot
