CCL: [Summary] CD spectrum simulation

(Original question from Edgar Luttman):
 > I would like to know if there is any method to
 > simulate (at least a rough) CD spectrum of a
 > small peptide. I do have a PDB file (so I have
 > 3D coordinates) and it would be great to
 > predict a spectrum from this.
 (One of the responses):
 >
 > If you have enough computer power you can calculate the spectrum
 > ab initio // (TD)DFT. (Dalton, Gaussian'03). But currently it would need
 > to be a very small peptide, and you'd need a good idea of conformational
 > distribution in solution at your experimental conditions.
 >
 > Maybe someone has made or should make a semi-empirical extention
 > of e.g. ZINDO that can do the required electric and magnetic transition
 > dipole moments etc.
 >
 ArgusLab 3.1 will do these calculations.  Simply select "rotary
 strength"
 > from the properties part of the ZINDO dialog box and a ZINDO/RPA
 calculation
 will be performed that includes the CD spectra (rotary strengths of the
 UV/vis transitions).
 You can download ArgusLab from :
 http://www.planaria-software.com/
 Cheers,
 Mark
 =================================
 Mark Thompson, Ph.D.
 Planaria Software
 PO Box 55207
 Seattle, WA  98155
 FAX: 206-440-3305
 ArgusLab is available at:
 http://www.arguslab.com
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