HyperChem Professional 8.0
Introduction
HyperChem incorporates even more powerful computational chemistry tools than ever before, as well as newly incorporated modules, additional basis sets, new drawing capabilities and more.
Structure Input and Manipulation
Building molecules with HyperChem is simple: just choose an element from the periodic table, and click and drag with the mouse to sketch a structure. Mouse control of rotation around bonds, stereochemistry, and "rubber banding" of bonds makes changing structures easy. Extensive selection, highlighting, and display capabilities make it easy to focus on areas of interest in complex molecules.
Molecular Display
- Display structures using ball and stick, fused CPK spheres, sticks, van der Waals dots, and sticks with vdW dots; switch easily between rendering styles.
- Specify shading and highlighting, stick width, and the radii of spheres. Stereo and perspective viewing are also available.
- Display a Ray Traced image of the molecules in the workspace.
- Display bond labels showing the current bond length or the currently computed quantum mechanical bond order.
- Display protein backbones using ribbons, with optional display of sidechains.
- Highlight potential hydrogen bond interactions.
- Display dipole moment vectors and gradient vectors.
Computational Chemistry
Use HyperChem to explore quantum or classical model potential energy surfaces with single point, geometry optimisation, or transition state search calculations. Include the effects of thermal motion with molecular dynamics, Langevin dynamics or Metropolis Monte Carlo simulations. Computational methods include: Ab Initio Quantum Mechanics, Semi-empirical Quantum Mechanics, Molecular Mechanics and Mixed Mode Calculations.
Additional Features
HyperChem has a range of additional features ideal for chemists, including:
- Sequence Editor for manipulating strings of amino acids.
- Crystal Builder to build up crystals by hand.
- Sugar Builder to construct polysaccharides from individual saccharide components.
- Conformational Search for finding and saving stable structures of molecules.
- QSAR Properties for calculation and estimation of a variety of molecular descriptors commonly used in Quantitative Structure Activity Relationship studies.
- Calculation of the values of Hyperfine Coupling constants, for characterising the ESR spectra of open shell systems.
- Computation of polarisability tensors.
- Plotting of the potential energy as a function of either a single structural feature (2D plot) or two structural features (3D plot).
- Superimpose an applied electric field on any calculation. For example, a charged system will now drift in the workspace during a molecular dynamics run if an external electric field has been applied.