| Free download programs June 2010: new programs are highlighted.
The following
programs are written in SVL language for the Molecular Operating
Environment (MOE). MOE can be purchased from the Chemical Computing Group (www.chemcomp.com). No time for comments or tutorials for most of them. The codes are
mostly full of remarks however. Feel free to email me for questions
and comments. |
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Database tools |
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Average values of certain
columns per group |
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Fix the indices in a
database |
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Join structures from two
columns (ligand and receptor) to make a complex |
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Lookup the values from a
second database |
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Lookup the sequences and
save them in a separate column |
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Pick lowest values per
ligand |
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Pick lowest N values per
ligand |
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Lookup the secondary
structural elements |
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Lookup the structure names |
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MOE-LINK |
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Run Gaussian, MOPAC, and other binaries from MOE on a single machine or a cluster and write back the results into the molecular database. |
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Ligand - target interactions |
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Visualize the forces in the
force-field |
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Interaction forces and energies |
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| H_Interact.zip NEW | NEW version of the program to visualize molecular interactions | |
| H_Interact_Batch.zip | Batch version of H_Interact | |
| H_C2.zip NEW | Compare the interactions of two complexes | |
| H_GIE.zip NEW | Group the interaction energies using a template file | |
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Basic |
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Gradual energy minimization
(Thawing) of PDB structures to reduce perturbations at a particular site (for
example, the active site) |
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Superpose complexes including
multiple chains and ligands |
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Gently rock the molecules
on screen to give a 3D perception |
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Auto-Rotate the structure on
screen |
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Random var selection for MLR [coming soon] |
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Copy a molecular ‘set’ to
related structures |
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Docking |
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uDock 2.5: Flexible molecular
docking over single machine or cluster |
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