Applications

Conformational searching
- Guide to conformational searching with CAChe ("CACheGuideConfSearch.pdf" 852 KB)
Information technology management
- The case for computer-aided chemistry tools for the experimentalist ("wpd.pdf" 60 KB)
  This article was published in World Pharmaceutical Developments magazine in November 2001.
Polymers
- Polymer multimedia movie -15 minutes (Download Windows "PolymerMovie.exe" 4.6 MB or Macintosh "polymers.bin.hqx" 4.6 MB)
- Thermal degradation of polymers
Proteins, peptides and DNA
- How can I design a molecule to inhibit the target receptor?
- How does UV radiation damage DNA? ("dnadamage.pdf" 635 KB)
- How do I build a peptide and find its conformations? ("buildingpeptides.pdf" 77 KB)
- How do I build a GPCR homology model from bovine rhodopsin? ("GPCRhomologymodel.pdf" 30 KB)
- How do I dock a ligand into a receptor? ("dockingligands.pdf" 15 KB)
Reaction modeling
- Transition State Library Apr-04 (2.8 Mb)
  This ZIP file includes a collection of transition state files of common reactions with complete reaction pathway files that anim ate in CAChe including: Diels Alder, SN2, Amide hydrolysis, Keto-enol, Syn elimination, Urethane (with and without catalyst), etc. PDB format files are also included.
- Guide to transition state modeling with CAChe ("CACheGuideTransitionStateModel.pdf" 81 KB)
- Reactions multimedia movie - 15 minutes (Download Windows "ReactivityMovie.exe" 4.9 MB or Macintosh "Reactivity.bin.hqx" 4.8 MB)
Spectroscopy
- How does UV radiation damage DNA? ("dnadamage.pdf" 635 KB)
- ¹³C Chemical Shift Prediction from CAChe ("C13NMRChemShiftPredict.pdf" 46 KB)
Structure property relationships (QSAR & QSPR)
- Lipinski's "Rule of 5" ProjectLeader Template (Download "Ruleof5.zip" 80KB)
  This zipped file includes a ProjectLeader template set up to emulate Lipinski's Rule-of-5 to estimate solubility and permeability of drug molecules. These files work only with CAChe 5.01 or BioMedCAChe 5.01 or later.
- Prediction of Physical and Chemical Properties by QSPR ("watersolubility.pdf" 100 KB)
- Estimating pKa ("EstpKa.pdf" 23 MB)
- QSAR and QSPR multimedia movie -20 minutes (Download Windows "QSARMovie.exe" 4.2 MB or Macintosh "QSAR.bin.hqx" 4.1 MB)
- Environmental remediation
- Water solubility estimation ProjectLeader template (Download "LogW.zip" 2.3 MB)
  This zipped file includes a ProjectLeader template set up to estimate water solubility. The calibration spreadsheet and the 156 calibration molecules are also included. These files can be opened only with CAChe.
Teaching
- Applications of CAChe in teaching
- Teaching with CAChe Instructor Workbook ("TeachingWithCAChe.pdf" 5.7 MB)
- Teaching with Molecular Modeling ("TeachingWithMolMod.pdf" 77 KB)
- The Structure of Molecules multimedia movie -45 minutes (Download Windows "Structures.exe" 46 MB)
- Properties of Molecules multimedia movie -45 minutes (Download Windows "properties.exe" 46 MB)

Applications

Industry