Q-SMAKAS Tooltip Failure Mode Search Project Results

Table of Contents

1. Experimental process
2. Results format explanation
3. Results
    a. Loaded Tooltips
         DC10c C100GeATD C100GeATS C100GeATSr5 C100GeATSr6 C100GeCTS
         C110GeS C111Ge3 AdamGe22 AdamGe33 Diad3Ge22 DCB55AGe
         DCB55BGe DCB55CGe DCB57Ge DCB5Ge DCB65Ge DCB6Ge
         DCB75Ge DCBIceane7Ge MCB55Ge MCB57Ge MCB5Ge MCB75Ge
         TwistaneGe
    b. Unloaded Tooltips
         DC10c C100GeATD C100GeATS C100GeATSr5 C100GeATSr6 C100GeCTS
         C110GeS C111Ge3 AdamGe22 AdamGe33 Diad3Ge22 DCB55AGe
         DCB55BGe DCB55CGe DCB57Ge DCB5Ge DCB65Ge DCB6Ge
         DCB75Ge DCBIceane7Ge MCB55Ge MCB57Ge MCB5Ge MCB75Ge
         TwistaneGe
    c. Q-SMAKAS Method Evaluation Molecules
         Biotin
         Heptane
         Octane

Q-SMAKAS Method Evaluation Molecules

The following molecules are known to have many alternate minimum energy modes and were processed with the Q-SMAKAS method to help determine the effectiveness of the Q-SMAKAS method.

Biotin
The following table shows a small sampling of alternative minimum energy modes for biotin.

Biotin.X.pdb
Mode: Canonical
Energy: -1113.08822 Hartrees

Biotin.X.619z.pdb
Mode: Alternate
Energy: -1113.06731 Hartrees
Deforms that minimized to the alternate mode:
1 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.185z.pdb
Mode: Alternate
Energy: -1113.07545 Hartrees
Deforms that minimized to the alternate mode:
1 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.809z.pdb
Mode: Alternate
Energy: -1113.08047 Hartrees
Deforms that minimized to the alternate mode:
4 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.953z.pdb
Mode: Alternate
Energy: -1113.08546 Hartrees
Deforms that minimized to the alternate mode:
1 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.996z.pdb
Mode: Alternate
Energy: -1113.09542 Hartrees
Deforms that minimized to the alternate mode:
1 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.812z.pdb
Mode: Alternate
Energy: -1113.10043 Hartrees
Deforms that minimized to the alternate mode:
2 in MD run: 1500 K (0.15980 RMSD)

Biotin.X.989z.pdb
Mode: Alternate
Energy: -1113.10919 Hartrees
Deforms that minimized to the alternate mode:
3 in MD run: 1500 K (0.15980 RMSD)
Input files:
Biotin.X.z.tar.gz [1.4 Mb]1500 K (0.15980 RMSD)1000 samples
Result files:
Biotin.X.results.z.tar.gz [36 Mb]

The following graph shows the energy values of the 792 (out of 1000) successfully energy minimized biotin deforms.


Heptane
The following table shows a sampling of alternative minimum energy modes for heptane.

Heptane.X.pdb
Mode: Canonical
Energy: -272.88977 Hartrees

Heptane.X.253z.pdb
Mode: Alternate
Energy: -272.87779 Hartrees
Deforms that minimized to the alternate mode:
7 in MD run: 1500 K (0.12856 RMSD)

Heptane.X.565z.pdb
Mode: Alternate
Energy: -272.88293 Hartrees
Deforms that minimized to the alternate mode:
16 in MD run: 1500 K (0.12856 RMSD)

Heptane.X.660z.pdb
Mode: Alternate
Energy: -272.88597 Hartrees
Deforms that minimized to the alternate mode:
71 in MD run: 1500 K (0.12856 RMSD)

Heptane.X.951z.pdb
Mode: Alternate
Energy: -272.88735 Hartrees
Deforms that minimized to the alternate mode:
65 in MD run: 1500 K (0.12856 RMSD)

Heptane.X.171z.pdb
Mode: Alternate
Energy: -272.88855 Hartrees
Deforms that minimized to the alternate mode:
134 in MD run: 1500 K (0.12856 RMSD)
Input files:
Heptane.X.z.tar.gz [1.1 Mb]1500 K (0.15980 RMSD)1000 samples
Result files:
Heptane.X.results.z.tar.gz [24 Mb]

The following graph shows the energy values of the 946 (out of 1000) successfully energy minimized heptane deforms.


Octane
The following table shows a sampling of alternative minimum energy modes for octane.

Octane.X.pdb
Mode: Canonical
Energy: -311.70888 Hartrees

Octane.X.209z.pdb
Mode: Alternate
Energy: -311.69322 Hartrees
Deforms that minimized to the alternate mode:
1 in MD run: 1500 K (0.14607 RMSD)

Octane.X.732z.pdb
Mode: Alternate
Energy: -311.70210 Hartrees
Deforms that minimized to the alternate mode:
4 in MD run: 1500 K (0.14607 RMSD)

Octane.X.467z.pdb
Mode: Alternate
Energy: -311.70527 Hartrees
Deforms that minimized to the alternate mode:
25 in MD run: 1500 K (0.14607 RMSD)

Octane.X.758z.pdb
Mode: Alternate
Energy: -311.70646 Hartrees
Deforms that minimized to the alternate mode:
27 in MD run: 1500 K (0.14607 RMSD)

Octane.X.512z.pdb
Mode: Alternate
Energy: -311.70766 Hartrees
Deforms that minimized to the alternate mode:
80 in MD run: 1500 K (0.14607 RMSD)
Input files:
Octane.X.z.tar.gz [1.2 Mb]1500 K (0.15980 RMSD)1000 samples
Result files:
Octane.X.results.z.tar.gz [29 Mb]

The following graph shows the energy values of the 938 (out of 1000) successfully energy minimized octane deforms.



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