Wavefunction Announces SpartanModel


Irvine, CA - March 14, 2005. Wavefunction, Inc., leading producer of chemistry education and research software, announces the release of a new student-use molecular modeling application for both Windows and Macintosh environments: SpartanModel.


SpartanModel is an "electronic model kit" and will initially be available through two channels. Wavefunction will offer SpartanModel as an affordable stand-alone program, and McGraw Hill Higher Education will bundle the program with the upcoming 6th Edition of the leading text Organic Chemistry by Francis A. Carey. "We are pleased that Frank Carey's textbook will be accompanied by the SpartanModel program. We feel that this software package will give us a distinct advantage in the higher education marketplace," said Thomas Timp, Sponsoring Editor for McGraw Hill Higher Education.

Making use of computer technology, SpartanModel replaces the "plastic models" used by past generations of organic chemistry students, and extends the utility of molecular models in chemistry education. A set of easy-to-use builders allow for the construction and 3-D manipulation of molecules of any size or complexity. Students are not limited to simple organic molecules; inorganic and organometallic compounds, polypeptides and polynucleotides are also easily constructed. SpartanModel's energy minimization procedure uses molecular mechanics to generate a realistic structure from constructed molecules.

 
Molecules may be visualized in a variety of model styles from tube and ball-and-spoke models (displaying bond types), to space-filling models (revealing size and shape), to ribbon displays for polypeptides and polynucleotides (displaying additional information about larger molecules’ secondary structure). SpartanModel determines and displays hydrogen bonds. Models may be labeled to show element types, mass numbers, charges, and R/S chirality. Structural information is also available, including bond lengths and angles, torsion angles ('conformations'), volume and surface area. SpartanModel also includes a large database of organic and inorganic molecules. High quality quantum mechanical calculations have been performed on database entries providing accurate molecular structure, properties, infrared spectra, and on-the-fly generation of graphical displays of electrostatic potential maps.

With significant commitment to the development of computer-based tools for teaching and learning chemistry, Wavefunction might be assumed to support replacing experimental labs with computer labs. However, when discussing this new release, Wavefunction's CEO, Dr. Warren Hehre, said, "Molecular modeling is a technology which blurs the artificial boundaries between lecture and homework, between homework and the laboratory, and most importantly, between the laboratory and chemical research. Computers cannot make new compounds, nor can they characterize their structures. While synthesis and analysis remain the cornerstones of chemistry, computer models can assist with both. It is important to train future chemists in both experimentation and modeling."
 
General Information:
Wavefunction produces molecular modeling software and publications for both industry and academia. Their applications are used by chemists in research and education at thousands of sites around the world. Wavefunction was founded in 1991 by Dr. Hehre to promote the development and utilization of computational chemistry and molecular modeling in the mainstream chemistry community.

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