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Vibrational analysis of glutathione
Author(s) -
Qian Weili,
Krimm Samuel
Publication year - 1994
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360341009
Subject(s) - chemistry , force field (fiction) , raman spectroscopy , molecule , ab initio , deuterium , infrared , derivative (finance) , computational chemistry , infrared spectroscopy , crystallography , atomic physics , organic chemistry , optics , physics , financial economics , economics , artificial intelligence , computer science
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 NH 3 +3and CO 2 −end groups, plus our ab initio force fields for the CH 2 SH and CH 2 COOH 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. © 1994 John Wiley & Sons, Inc.