{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) 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 60
Molecule charge (simulated) 0
System number of atoms 2493
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 0.84 0.84 0.84 0.85 0.85 0.85 0.85 0.85 0.86 0.85 0.86 0.87 0.86 0.86 0.87
# Exchanges 4186 4278 4173 4259 4215 4293 4284 4280 4258 4284 4325 4322 4264 4298 4336
Avg. # Exchanges 0.84 0.86 0.83 0.85 0.84 0.86 0.86 0.86 0.85 0.86 0.87 0.86 0.85 0.86 0.87
RMSd Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
RMSd_first 2.1161 0.4771
RMSd_exp 2.0727 0.3805
RMSdist_first 0.7880 0.2088
RMSdist_exp 0.7721 0.1632
RMSd Plot
Rgyr Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
Rgyr 5.0709 0.1490
RgyrX 4.1882 0.1408
RgyrY 3.5668 0.0931
RgyrZ 4.5986 0.1810
Rgyr Plot
Fluctuation Averages
Name Atomic_Fluct
Average (Å) 1.5894
Standard deviation (Å) 0.6867
Atoms list
Atom name Fluctuation (Å)
O4 2.069
S 1.173
O3 2.041
C19 2.117
C18 0.38
C20 0.462
C16 1.145
C17 1.551
O2 1.948
C15 1.879
C14 1.724
C13 0.89
N4 1.013
C21 1.314
C4 1.182
C2 2.179
C3 2.997
C1 3.053
C12 1.721
C11 1.702
N1 0.949
C5 0.868
N2 0.464
C6 0.442
C7 1.548
F2 2.35
F1 2.334
F3 2.301
N3 1.954
C10 2.054
C8 1.11
C9 1.494
O1 2.042
3D View
Fluctuation Plot