Chemical Information
Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. Also known as cheminformatics and chemical informatics, these techniques are used in pharmaceutical companies in the process of Drug Discovery.
Began with Watson and Crick - DNA
"On Feb. 28, 1953, Francis Crick walked into the Eagle pub in Cambridge, England, and, as James Watson later recalled, announced
that "we had found the secret of life." Actually, they had. That morning, Watson and Crick had figured out the structure of deoxyribonucleic acid, DNA.
And that structure — a "double helix" that can "unzip" to make copies of itself — confirmed suspicions that DNA carries life's hereditary information."
Movie - "The Race for the Double Helix" - starring Jeff Goldblum.
Molecular Modeling and Computational Chemistry Techniques
Molecular modeling used to be restricted to a small number of scientists who had access to the necessary computer hardware and software.
Its practitioners wrote their own programs, managed their own computer systems and mended them when they broke down.
Today's computer workstations are much more powerful than the mainframe computers of even a few years ago and can be purchased
relatively cheaply. It is no longer necessary for the modeller to write computer programs as software can be obtained from commercial
software companies and academic laboratories. Molecular modeling can now be performed in any laboratory or classroom.
Common molecule file formats: PDB,MOL
Use Google or AV to search for name.pdb or name.mol
Common Viewers: CHIME [browser plugin from MDL], RASMOL [free viewer]
Common Modeling Software: HyperChem, CAChe, PC-Spartan
PDB Files for Biochemistry
Examples found at: X:\chem3210\RASWIN\RASWIN.EXE
In RASWIN, choose "file/open" and browse to a PDB file.
Use "display" to change to "ball and stick", etc.
Use "file/clipboard" to COPY a display or "export"
to save the display in a graphics format.