4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide (1KS) Summary

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
0
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