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GUI Features: con't |
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Set Torsions |
Trident contains a flexible procedure for conformational
analysis with refined default settings for conformational searching
and also provides tools for users to customize selection of torsion
angles and atoms as well as defining rotation and ring puckering variables.
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Alignment &
Similarity |
Molecules may be aligned to a "parent" molecule using
atoms, CFD's, or pharmacophores as alignment centers. Similarity analysis
is available on molecules or conformer libraries using atoms, CFD's
or pharmacophores as the basis for similarity searching. |
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Extract Ligands |
Small molecules bound to biopolymers are automatically detected
and identified for Protein Databank (PDB) files. Bound ligands can
be "extracted" for further analysis including structure
and property calculations, conformational searching, and similarity
analysis. Ligands can be optionally retrieved with environmental structures,
chemical function descriptors, excluded volume centers, or with the
protein/nucleic acid structure. Additional filters allow for "repair"
of bonding and "growing" hydrogens. |
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Tautomers |
Trident automatically detects proton isomers of heteroatoms (N,O,P,and
S) and optionally generates a list file with all tautomer structures. |
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Dialogues: |
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Calculations |
A single dialogue specifies all computational tasks, structure/properties
calculations, graphics requests, molecular shape calculations, and
similarity analysis. |
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Graphics |
An easy to use dialogue for selecting display of calculated graphical
surfaces. |
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Properties |
Property dialogues are available for all objects in Trident
and provide additional useful information on molecules, atoms, bonds,
graphics, biopolymer residues, ligands, CDFs, substituents, and plots. |
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Databases |
A search database dialogue is available, allowing the user to specify
details of the query as well as database is to be searched. |
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Spreadsheet |
A spreadsheet is available to collect and analyze calculated quantities
on lists of molecules. Convenient tools for totals, averages, Boltzmann
averages, and linear regression analysis are available. Spreadsheet
data may also be copied to Microsoft® Excel® and other productivity
tools. |
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