Based on established computational chemistry methods, HyperChem unites sophisticated chemistry with ease of use. It allows scientists who are new to modeling to benefit from the technology, and for experienced modelers HyperChem offers a comprehensive, integrated set of tools for studying and predicting molecular properties.

Running on IRIX 5.2 or 5.3 based SGI workstations, HyperChem is an affordable tool that makes computer simulation more accessible to researchers and to educators.

HyperChem can provide valuable insight into molecular structure, flexibility, and properties. You can compute heats of formation, ionization potentials, electron affinities, dipole moments, as well as UV-visible and IR spectra.

• Building molecules with HyperChem is simple: you choose an element from a periodic table, and click and drag with the mouse to sketch a structure.

• HyperChem's model builder turns rough sketches straight into 3D structures. It can even handle highly coordinated metal complexes.

• Peptides and nucleic acids can be built from amino acid and nucleotide residue libraries.

• Molecular structures can be imported from several file formats, such as Brookhaven PDB, MOPAC Z-matrix, Sybyl MOL2 files, and XYZ coordinate files.

• Rendering choices include sticks, ball & stick, CPK spheres and tubes. Both side-by-side and hardware stereo viewing is available, and protein backbones can be viewed as ribbons.

• Extensive selection and highlighting capabilities make it easy to focus on areas of interest in complex molecules.

• Mouse control of stereochemistry, rotation around bonds, and "rubber banding" of bonds makes manipulation of structures easy.

• Residue mutation in peptides and nucleic acids is straightforward.

• One can easily link to other 'C' or FORTRAN programs, by sending script commands via UNIX pipes.

• HyperChem integrates molecular mechanics and quantum mechanics (molecular orbital) calculations into a single package.

• Choose from a number of pre-defined basis sets in ab initio, from STO-1G to STO-6G and 3-21G to 6-31G**, or create your own basis set.

• Choose from nine semi-empirical methods, all the way from Extended Huckel to AM1 or PM3.

• Choose from four mechanics force fields, MM+ for general purpose modeling or one of three specialized biomolecule force fields.

• Single point calculations, geometry optimizations, and molecular dynamics simulations are available with almost all methods.

• Build in restraints to your optimizations or dynamics runs.

• Compute and view IR spectra, and show animations of the vibrational modes.

• Compute UV spectra with ZINDO/S, developed specifically for this purpose.

• Display orbital energy levels and contour plots of the orbitals themselves.

• vibrational analysis and IR spectroscopy

• configuration interaction and UV-visible spectroscopy

• PM3 semi-empirical method

• ZINDO methods for transition metals

• display of orbital energy diagrams

• mixed molecular mechanics/quantum mechanics calculations

• stereochemical constraints

• ribbon display of macromolecules

• restraining forces

• interactive setting of velocities for exploring chemical reactions

• improved model builder

• faster molecular mechanics and semi-empirical calculations

• maximum bonds per atom increased to 12 from 6

• support for semi-empirical calculations for elements K to Xe

• ab initio calculations (SCF geometries and MP2 energies)

• ability to explore isotope effects in vibrational analysis

• can build square planar geometry

• can delete named selections

• IRIS Indigo or Crimson with entry-level, XS + Z buffer, XS24 + Z-buffer, or Elan-level graphics; or

• IRIS 4D series workstation with TG-level or higher graphics; or

• Indy; or Indy2 with any graphics

• IRIX operating system 5.2 or later

• At least 16 MB RAM; 32 MB is recommended

• At least a 200 MB hard disk, HyperChem uses about 18 MB.

• CDROM drive; or 150 MB 1/4" tape drive; or 4mm DAT tape drive

Our most important product is HyperChem, noted for its ease of use, extensive functionality, and modest price. Our most important platform, besides SGI, is Microsoft Windows; HyperChem, on a PC under Windows, has the largest number of installations of any full-featured molecular modeling program.

Hypercube, Inc. has set new standards for ease of use and molecular modeling power on PC-based and SGI systems. Our goal is to bring molecular modeling to tens of thousands of new users.

An earlier version of HyperChem, Release 2 for SGI, was previously marketed by Autodesk, Inc. through an exclusive agreement with Hypercube, Inc., but was removed from the market in 1993 in conjunction with Autodesk exiting the scientific software business. Hypercube's software is now marketed directly by Hypercube, Inc. and sold through a channel of distributors and dealers. "We are very pleased to be able to bring the improved SGI version to the market." said Dr. Neil S. Ostlund, President and CEO of Hypercube, Inc., "SGI machines constitute an important platform for molecular modeling; we want to support that platform and continue doing so. Now, all the users of Release 2 can easily upgrade to 4.5. We even have a special pricing for our old users."

HyperChem Release 4.5 for SGI has all the features of Release 2 for SGI plus essentially all the new functionality that has been added to HyperChem since its first introduction in 1992. "It's a pleasure to have all the functionality and simplicity of the HyperChem user interface and be able to do molecular modeling on a powerful UNIX workstation", said Michael Moller, Hypercube's UNIX specialist. These new features beyond Release 2 include vibrational analysis and IR spectroscopy, configuration interaction and UV Visible spectroscopy, ZINDO methods for transition metals, display of orbital energy diagrams, mixed molecular mechanics / quantum mechanics calculations, stereochemical constraints, ribbon display of macromolecules, restraining forces, and interactive setting of velocities for exploring chemical reactions. In addition, many improvements have been made to the basic functionality, such as to the model builder. Extensions have also been made to the basic functionality to include more inorganic-like systems and elements later in the periodic table. Finally, the SGI version includes all the ab initio methodology that Hypercube introduced into its new Release 4.5 of HyperChem for Windows. "HyperChem now has ab initio quantum mechanics for smaller systems, semi-empirical quantum mechanics for intermedite systems, and molecular mechanics for large systems," said Yufei Guo, the principal developer of the ab initio package, "And what is more important, HyperChem has mixed molecular mechanics / quantum mechanics calculations."

Hypercube had earlier introduced a client-server version of HyperChem that supported machines from SGI as computational servers connected to a network of PCs, where the desktop PC provides interaction and visualization. That is, the "back ends" of HyperChem were available for SGI platforms while the "front end" ran on a PC. The new SGI version of HyperChem adds an SGI front end to the total network picture. The earlier back end servers still remain available and are now augmented by a new ab initio UNIX back end, HyperGauss.

The commercial price of a one-license Release 4.5 of HyperChem for SGI is $2595 while the government and academic price is $1295. There is a special upgrade price from Release 2 to Relase 4.5 till the end of the year (12/31/95) for only $595 (government and education - $295). Volume discounts and site-licenses are available.