Tasks Performed
Available computational models provide molecular, thermodynamic, QSAR, atomic, graphical and spectral properties. A calculation dialogue provides access to the following computational tasks:
- Energy - For a given geometry, provides energy and associated properties of a molecule or system. If quantum chemical models are employed, the wavefunction is calculated.
- Equilibrium Geometry - Locates the nearest local minimum and provides energy and associated properties.
- Transition State Geometry - Locates the nearest first-order saddle point (a maximum in a single dimension and minima in all others) and provides energy and associated properties.
- Equilibrium Conformer - Replaces the submitted molecule with its lowest-energy conformation. Often performed prior to calculating structure using a quantum chemical model.
- Conformer Distribution - Creates a new file consisting of a selection of low-energy conformers. Commonly used to identify the shapes a specific molecule is likely to adopt and to determine a Boltzmann distribution for calculating average molecular properties.
- Conformer Library - Replaces the submitted molecule with its lowest-energy conformer and attaches the coordinates of a set of conformers spanning all shapes accessible to the molecule without regard to energy. Used to build libraries for similarity analysis.
- Energy Profile - Steps a molecule or system through a user defined coordinate set, providing equilibrium geometries for each step (subject to user-specified constraints).
- Similarity Analysis - quantifies the likeness of molecules (and optionally their conformers) based on either structure or chemical function (Hydrogen Bond Acceptors/Donors, Positive/Negative Ionizables, Hydrophobes, Aromatics). Quantifies likeness of a molecule (and optionally its conformers) to a pharmacophore.
Read more about this topic: Spartan (software)
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