2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide (1UN) 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 | 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 |
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 | 0.82 | 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
