HYPERCHEM

HyperChem, ora disponibile nella versione Windows 8.09, un programma di modellazione molecolare 3D. E' dotato di moltissime caratteristiche per la visualizzazione e l'animazione delle molecole disegnate. Sono, inoltre, possibili calcoli e rappresentazioni delle meccaniche molecolari. Il programma dotato di un database proprietario e si interfaccia completamente con altri programmi a 32 bit.

Il programma completamente a 32 bit e disegnato appositamente per tutte le versioni di Windows, compreso Windows Vista. Per un utilizzo ottimale necessario disporre di un acceleratore grafico compatibile con OpenGL.

E' disponibile anche una versione per Mac ed una per Linux..

Queste le caratteristiche principali:

DISPLAY Rendering choices: Ball-and-stick Fused CPK spheres with optional shading/ highlighting. VDW dots, sticks, sticks and dots; Cylinders Ribbon rendering for protein backbones, with optional sidechain display.3-D Isosurfaces or 2-D contour plots of: Total charge density Molecular orbitals Spin density Electrostatic potential (ESP) contour plot ESP mapped onto 3-D charge density isosurface Isosurface rendering choices: wire mesh, Jorgensen-Salem,transparent and solid surfaces, Gouraud shaded surface. User specifiedgrid and isosurface value. Generate ray-traced graphical images. During simulations, display and average kinetic, potential, and totalenergy, as well as values of user-specified bond lengths, bond angles, ortorsion angles. Animate vibrational modes.

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++, orFORTRAN Send HyperChem results to MS Word or Excel Interface with other desktop programs.

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

SIMULATE Docking interactions Temperature effects on molecular motion Reactive collisions - record in AVI format for playback Solvent effects on structure and dynamics Intermolecular interactions in clusters

SAVE RESULTS Use Import/Export option to save results of quantum mechanicscalculations or to view results generated by other programs. Use HyperChem Data to store structures and properties in a custommolecular database.

Le principali funzionalit sono:

Density Functional Package: motore computazionale di base per la Meccanica molecolare e per la Meccanica quantistica.

NMR Simulation: stato inserito il motore HyperNMR per la simulazione di spettri NMR:

Database Package: stato integrato un completo database molecolare:

Charmm Protein Simulations: Chemistry at HARvard using Molecular Mechanics

Typed Neglect of Differential Overlap (TNDO)

Molecules in Magnetic Fields

Optimization of the Geometry of Excited States

Optimization of MP2 Correlated Geometries

New Rendering of Aromatic Rings: il motore per il rendering degli anelli aromatici stato notevolmente migliorato.

Enhanced Polymer Builder: per rendere pi semplice la costruzione di polimeri.

Drawing Program: stato inserito un programma di disegno.

E' prodotto da HyperCube Inc. nel cui sito possibile scaricare il demo della versione 6 valido 20 giorni.

E' anche prodotta e commercializzata una versione Lite, Hyperchem Lite, con minori capacit della versione maggiore, le cui differenze, cos come pubblicate nel sito del produttore, sono riportate qui:

The Lite software has only the general molecular-mechanics method (MM+) and lacks the other three molecular mechanics force fields, which are specialized for biological macromolecules, in HyperChem. HyperChem Lite does quantum mechanics calculations only with the Extended Huckel method (which does only single-point calculations), but it has an extended parameter set to cover the entire periodic table except for the actinides and lanthanides. It will play back Molecular Dynamics snapshot files that are generated with HyperChem, though it will not generate those files itself; it cannot do its own dynamics calculations but it can calculate things like energies, temperatures, distances and angles from the snapshot files that it plays back

The Lite software cannot be operated by scripts or external software links as the regular version can; it does not allow DDE links and therefore will not work with ChemPlus. It is still easy with HyperChem Lite to save a picture as a bitmap or metafile to a file or to the Windows Clipboard, and to import such a picture to other Windows applications. It is possible to Cut and Paste chemical structures between HyperChem Lite and the Clipboard, so one can use the Clipboard to transfer structures between HyperChem and HyperChem Lite. The Lite software can read any .HIN file processed by a regular version of HyperChem, though it ignores any residue information that may be in such a file. HyperChem Lite reads only .HIN files, unlike the regular version which reads a variety of file formats. Other software (including, of course, the regular version of HyperChem) can be used to translate other file formats to .HIN files for HyperChem Lite to read.

E' anche disponibile una versione Student, per studenti iscritti a facolt universitarie, del tutto simile a quelal completa, con sole limitazioni al numero di atomi rappresentabili:

Hyperchem anche disponibile nella versione 4.05 per MacOS, nella versione 1.0 per Linux e in una versione per Ipad e Iphone.

In Italia Hyperchem distribuito dalle ditte:

SxST (Software per la Scienza e la Tecnica) di Sistemi Informativi Srl di Milano

TSD - Projects Srl di S. Pedrino di Vignate, Milano.