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Spartan Molecular Database |
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The Spartan Molecular Database (SMD) is included
with each purchase of Spartan'06. The
SMD provides users with 2 significant utilities (see below).
The SMD offers users an extensive collection of organic molecules
which have been conformationally searched (with MMFF) and structurally
optimized at up to 5 Quantum Mechanical models. |
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1. |
The SMD is automatically queried by building
(or importing) molecules. If a molecule exists in the SMD, its name
will appear in the lower right hand corner of Spartan's interface.
Users can replace their constructed or imported molecule
with the SMD entry by clicking on the arrow next to its name, selecting
the available QM model structure and clicking on the retrieve button.
The SMD can also be sub-structure searched by building a root (or
scaffold) structure, and selecting open valences for 'attachment points'.
Individual or multiple hits can be retrieved to the current (or a
new) document.
All retrieved entries contain: molecule name, molecular weight, point
group, surface area, molecular volume gas phase energy, aqueous solvation
energy, Energy of HOMO, Energy of LUMO, dipole moment, and atomic
charges. |
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2. |
The SMD also offers a searchable storage
format for calculations. Users can import or build collections of
molecules related to specific research projects. These collections
can be searched in place of, or in conjunction with, the SMD, providing
users with a compressed storage library containing 3D structure information
and a host of calculated properties.
Spartan customers with current maintenance will receive updates to
the SMD. The SMD is projected to grow ~ 25% per year. |
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