Vibrational analysis of glutathione.

Infrared and Raman spectra have been obtained of crystalline glutathione and its deuterated derivative and interpreted by normal mode analysis. The force field consisted of our empirical force fields for the peptide group and NH3+ and CO2- end groups, plus our ab initio force fields for the CH2SH and CH2COOH moieties. Observed bands are reproduced with an average error of 5 cm-1, demonstrating that the vibrational spectrum of such a complex molecule can be understood in great depth.