C.A. Rius-Alonso, Y. González-Quezada

Universidad Nacional Autonoma de Mexico (MEXICO)
Chemistry is an abstract science in which a large amount of material has to be learned by the students. Using programs for visualization and calculation of properties can help students to develop better skills in the learning of Chemistry.
In our course, at the Faculty of Chemistry (Universidad Nacional Autónoma de México, UNAM), we have implemented the use of iPad for teaching Chemistry, and several programs are used. Using this tools students improve their learning skills dramatically.

This version allows the creation of molecules locally, along with their manipulation and display. The Level 1 version allows interaction with Professional HyperChem, Release 8.0.9 or later, over the internet. It allows sending molecules back and forth between the device and HyperChem as well as sending calculations to HyperChem via scripts and returning to log files. It is a very useful tool for teaching how to build molecules and its shapes.

It Creates molecules as familiar 2D sketches, directly converts these into 3D structures, and calculates low energy conformations. Atomic and molecular properties, NMR and infrared spectra, molecular orbitals and electrostatic potential maps are available from a 5,000 molecule subset of the Spartan Spectra and Properties Database (SSPD). The database may also be searched by substructure. Properties, spectra and graphical models of molecules in the SSPD subset are available for examination.

Conformational Analysis:
• R/S chirality;LogP; Weight; Vicinal coupling constants; Area and Polar Surface Area; Measure distances, angles, and dihedral angles; Volume NMR Spectroscopy
• Assign proton and carbon NMR spectra; Confirm or challenge structure predictions based on NMR; Suggest which structure best fits NMR data; Explore and suggest alternative structures Thermochemistry
• Identify best tautomer or isomer; Estimate equilibrium product distributions; Determine if reaction is endothermic or exothermic Infrared Spectroscopy
• Associate lines in an IR spectrum with functional groups; Confirm or challenge structure predictions based on IR; Animate molecular vibrations associated with peaks in spectrum Molecular Orbitals and Electrostatic Potential Maps

It allows the search for drugs in DrugBank, or proteins in the PDB and immediately explore their structure and annotation.
The key features are:
- Save structure and slides (molecular document).
- A direct link to the Protein Data Bank (PDB) and DrugBank.
- Superimpose multiple objects
- Side by side stereo
- Angle and distance measurement
- Each molecular view can be customized with a rich set of molecular representations including: wires, balls-and-sticks, space filling, ribbon diagrams, and molecular surfaces.
- Zoom in and out, rotate, spin, pan, and clip the 3D molecule.
- Search and download structures from NCBI website.
- Read in any PDB file from any URL.
- A wide selection of coloring schemes is available.
- Color background, color molecule by atom type, chain, N- to C- terminal, and secondary structure.
- Select residues, atoms, or chains and color or change their representations individually.
- Select residues in sequence and get the corresponding selection in 3D.
- Select the whole chain by holding the corresponding tab.
- Display fog effect.