(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide (SBR) 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 47
Molecule charge (simulated) 0
System number of atoms 2561
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 0.74 0.76 0.78 0.78 0.80 0.81 0.81 0.83 0.83 0.84 0.84 0.84 0.85 0.85 0.86
# Exchanges 3702 3768 3863 3927 3976 4038 4064 4167 4139 4196 4147 4178 4251 4269 4312
Avg. # Exchanges 0.74 0.75 0.77 0.79 0.80 0.81 0.81 0.83 0.83 0.84 0.83 0.84 0.85 0.85 0.86
RMSd Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
RMSd_first 2.6249 0.6234
RMSd_exp 2.6570 0.7279
RMSdist_first 1.9452 0.8353
RMSdist_exp 2.1792 1.0227
RMSd Plot
Rgyr Averages
Reduced chart version
Name Average (Å) Standard deviation (Å)
Rgyr 4.2666 0.5762
RgyrX 3.7373 0.4011
RgyrY 2.6378 0.3521
RgyrZ 3.9264 0.6667
Rgyr Plot
Fluctuation Averages
Name Atomic_Fluct
Average (Å) 1.5672
Standard deviation (Å) 0.6010
Atoms list
Atom name Fluctuation (Å)
C01 1.024
C02 1.128
C03 0.986
N04 0.856
C05 0.94
O06 1.642
C07 0.74
C08 1.43
C09 1.446
C10 0.815
C11 1.378
C12 1.348
S13 1.11
O14 1.832
O15 1.817
NP6 1.82
N17 0.967
C18 2.083
C19 2.465
C20 1.112
C21 1.791
C22 2.686
C23 2.852
C24 2.549
C25 1.875
C26 2.055
3D View
Fluctuation Plot