Str3Di32.EXE ©
V. G. S. Box, Ph.D.
Str3Di32.EXE is a fast 32-bit,
native-code-compiled, program that runs under the 32 bit operating systems of
Windows® 95/98/ME/NT/XP/Vista/Windows 7.
It will not be executed in Windows 3.1 ®.
Str3Di32.EXE is
probably the MOST intelligent molecular modeler for organic chemists who
are interested in the reality of organic chemistry AT
THE ATOMIC LEVEL. The
user can measure every geometric parameter, and examine each atom, bond, bond
length, bond angle, torsional angle, and their accompanying stereo-electronic
effects, in any organic molecule.
Str3Di32.EXE is not
only powerful and very versatile, but its ease of use ensures that this power
is accessible to organic chemists at all levels - from advanced high school
students to top-flight researchers.
Many molecular
modeling programs are written by non-chemists who have little feel for the
reality of organic chemistry, but Str3Di32.EXE and its supporting programs were
written by an experimental organic chemist, who has done many years of research
in natural products and synthetic organic chemistry.
Str3Di32.EXE does
require a fast processor for its execution and most modern computers are more
than adequate for the task (if their CPU speeds are greater than 200 MHz). All screen graphics resolution modes
are supported, in multiple colors.
The "ball and stick" models look like these Helicenes, and other display formats are
available.
Str3Di32.EXE is
unsurpassed in its ability to reconstruct organic molecules from their x-ray
crystallographic coordinate data because it uses powerful new algorithms to
automatically identify bond types and delocalized pi-systems, all without any
input from the user. Its structure
analytical features are second to none.
These new algorithms give Str3Di32 the power and sophistication to even
identify errors in coordinate data generated by x-ray crystallographers, or by
other molecular modeling programs.
In fact, for the
first time x-ray Crystallographers can now ask themselves the critical question
- "Does this structure, derived from my
data, have plausible and credible patterns of bonding, based on the locations
of the atoms?" - and receive an explicit answer
just by carefully looking at the molecule reconstructed by Str3Di32.EXE from
their postulated atomic coordinate data.
Every serious crystallographer should use Str3Di32
to review their new coordinate data, because they can then be sure that other
scientists will use this data with confidence. Obviously, every serious organic chemist should also use Str3Di32.EXE
to review x-ray, and other, coordinate data to ensure that this data is
scientifically meaningful.
Str3Di32.EXE uses
the NEW QVBMM molecular mechanics force field. This is the ONLY
molecular mechanics force field truly designed for modeling molecules which
contain lone pair bearing hetero-atoms. The unique features of the QVBMM
force field allow us to assert that this force field is the most modern and
most suitable force field for the molecular modeling of the important
bio-organic molecules - like saccharides, amino-acids, nucleosides and their polymers
(among many others).
Str3Di32.EXE can be run in batch mode. The powerful QVBMM force field enables Str3Di32.EXE to
identify ALL of the stereo-electronic interactions being experienced by any
atom in any organic molecule, and the data will be displayed
quantitatively. This analysis can
be performed on all small (1000 atom) organic molecules, and similarly sized
fragments which are easily excised from larger molecules.
We also supply a
utility program -FILECONV.EXE for the conversion of most popular molecular data
file formats into the very much smaller files usable by Str3Di32.EXE, so giving
you real access to the major sources of x-ray crystallographic data, and
saving your valuable hard-drive storage space. Str3Di32.EXE can also be coupled to DBOX32.EXE, the
three-dimensional database management program, to generate and maintain your
own structural databases which can store textual information and simultaneously
provide you with seamless access to the molecular modeling of the featured
molecules.
For a listing of
some of Str3Di32.EXE's features look here.