What is HyperChem®?
HyperChem is a sophisticated molecular modeling environment that is known for its quality,flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program.

What is New in HyperChem® 7.5?
HyperChem 7.5 is the latest release of HyperChem. It introduces high-quality OpenGL rendering throughout, as well as significant enhancements to protein modeling and visualization. Secondary structures extracted from Protein Data Bank files can be rendered using a variety of cylinders, ribbons, and coils to quickly characterize complex topographies. Any atom can be individually rendered (ball and cylinder, CPK spheres, etc). A new tube rendering has been added and all the renderings are customizable. Any of 16M colors are now available. Electron densities for large proteins can be rapidly computed. Release 7.5 restores HyperChem's premier
position in PC graphics to go along with its traditional lead in ease of use and molecular modeling functionality.

What was New in HyperChem® 7?
Release 7 included, for the first time, the calculations of Density Functional Theory (DFT). This capability gives HyperChem the four basic engines of chemical computation - molecular mechanics, semi-empirical, ab initio, and density functional.

A previous Hypercube product, HyperNMR, has been directly incorporated into Release 7. Calculations of NMR shielding and coupling parameters can now be performed within HyperChem. One-dimensional NMR spectra can also generated from the NMR parameters.

Another HyperChem product, HyperChem Data, has also been incorporated into Release 7. This module provides a database for HyperChem - for input (molecules) and output (results). The database makes it easy to automate various kinds of HyperChem operations. For example, one can run a script over a whole database of molecules (or a query subset of the database) to compute and save various properties of each molecule in the database (or query).

The Bio+ (Charmm) force field has been extensively updated. The latest Charmm 27 parameter set is included, as is the related force field that began with the Charmm 22 parameter set. This new force field is appropriate for protein and nucleic acid simulations.

A new semi-empirical method (Typed Neglect of Differential Overlap - TNDO) is included in HyperChem 7. This method has parameters that depend upon an atom's type rather than an atom's atomic number. It thus incorporates ideas from molecular mechanics into the world of semi-empirical quantum mechanics leading to improved accuracy.

Other additions to HyperChem 7 include adding magnetic fields to the workspace, a newoptimizer with the capability of optimizing excited state geometries and MP2 geometries, a new rendering of aromatic rings, a general purpose drawing program that adds to the annotation capabilities, interactive examination and editing of molecular mechanics parameters, addition of branched chains to the polymer builder, and new basis sets for ab initio and DFT calculations.

HyperChem® Display - Features

• Rendering choices: Ball-and-stick, fused CPK spheres,ball and cylinders, or tubes with optional shading and highlighting. Also vdW dots added to any rendering.
• Ribbon rendering for protein backbones, with optional sidechain display.
• Cylinders, ribbon lines, thin solid ribbons, thick ribbons and coils for secondary structure rendering.
• 3D Isosurfaces or 2D contour plots of: Total charge density.
• Molecular orbitals, Spin density, Electrostatic potential (ESP).
• ESP mapped onto 3D charge density surface
• Isosurface rendering choices: wire mesh, Jorgensen-Salem, transparent and solid surfaces.
• Gouraud shaded surface. User-specified grid and isosurface
  value.
• Generate ray-traced graphical images.
• During simulations, display and average kinetic, potential, and total energy, as well as values of user-specified bond lengths, bond angles, or torsion angles.
• Spectra display of IR or UV-VIS.
• Animate vibrational modes.
  NMR spectra.
• Crystal structures.
• Slides (molecules plus annotations).
• Customize and Automate
• Construct custom menus
• Automate routine operations with scripts
• Send selected data to files or workspace
• Add new features as menu items, or run from scripts
• Interface and Extend
• Construct a custom interface to programs written in VB, C/ C++, or FORTRAN
• Send HyperChem results to MS Word or Excel.
• Predict Relative stabilities of isomers
• Heats of formation
• Activation energies
• Atomic charges
• HOMO-LUMO energy gap
• Ionization potentials
• Electron affinities
• Dipole moments
• Electronic energy levels
• MP2 electron correlation energy
• CI excited state energy
• Transition state structures and properties
• Non-bonded interaction energy
• UV-VIS absorption spectra
• IR absorption spectra
• Isotope effects on vibrations
• Collision effects on structural properties
• Stability of clusters
• Shielding and coupling constants
• Conformations of flexible systems
• Homologous proteins
• Save Results
• Use Import/Export option to save results of quantum mechanics calculations or to view results generated by other programs.
• Use HyperChem Data to store structures and properties in a custom molecular database.
• Create Reaction Movies in AVI format
  

HyperChem - The First Choice for PC-Based Molecular Modeling Results

Contact Autoscribe for further information.