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Tasks Performed by Trident for Windows: |
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Structure/Property |
Trident utilizes quantum mechanics to determine total energy
(Hartree-Fock) or heat of formation (PM3) for either initial geometry
or optimized geometry. A number of useful values follow from determining
the wavefunction including energy, aqueous energy, energy of HOMO
and LUMO, atomic charges and dipole moments. Additional properties
are determined by Trident's property module including molecular
weight, area, volume, polar surface area, LogP, electronegativity,
hardness, and ovality. |
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Molecular Shape |
Provides access to Trident's molecular mechanics engines
for conformational searching, determining the "Best Conformer",
"Good Conformers", using either systematic or Monte-Carlo
approaches in either gas-phase of aqueous environments. Additionally
Trident generates "Conformer Libraries" invoking
a procedure for determining the minimum set of conformers required
to span conformational space, of significant utility in similarity
analysis. Trident also provides geometry optimization with
molecular mechanics providing strain energy. |
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Similarity Analysis |
Trident quantifies molecular similarity based on atoms,
chemical functional descriptors, or pharmacophores. |
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