2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide (1UN) 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 86
Molecule charge (simulated) 1
System number of atoms 2381
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 0.82 0.82 0.83 0.83 0.83 0.83 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.84 0.84
# Exchanges 4110 4118 4159 4107 4168 4171 4166 4159 4173 4224 4149 4230 4231 4210 4220
Avg. # Exchanges 0.82 0.82 0.83 0.82 0.83 0.83 0.83 0.83 0.83 0.84 0.83 0.85 0.85 0.84 0.84
RMSd Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
RMSd_first 3.0300 0.9271
RMSd_exp 3.2386 0.7695
RMSdist_first 1.5775 0.4624
RMSdist_exp 1.6208 0.2636
RMSd Plot
Rgyr Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
Rgyr 4.9075 0.2266
RgyrX 4.3618 0.3143
RgyrY 3.6837 0.2334
RgyrZ 3.9308 0.2650
Rgyr Plot
Fluctuation Averages
Name Atomic_Fluct
Average (Å) 2.2360
Standard deviation (Å) 0.9456
Atoms list
Atom name Fluctuation (Å)
C1 1.81
C2 1.283
C3 1.607
C4 1.797
C5 2.579
C6 2.272
N7 0.68
C8 0.755
C9 0.773
C10 1.602
C11 1.737
N12 2.513
C13 3.604
C14 4.246
C15 4.291
C16 4.28
O17 2.302
C18 0.896
C19 1.334
C20 1.278
O21 2.322
N22 1.205
C23 1.605
C24 1.562
O25 2.028
C29 1.796
C30 2.366
C31 2.792
C32 2.699
C33 2.589
C34 2.207
O38 3.324
C39 2.9
S74 1.849
C77 1.743
C78 2.383
C79 3.241
C80 3.552
C81 3.24
C82 2.399
3D View
Fluctuation Plot