Transition state infrared spectra for the trans-->cis isomerization of a simple peptide model.
Trans-->cis isomerization of N-methylacetylamide (MeCO-NHMe) has been studied at the G3MP2B3 level of theory and the vibration spectrum has been calculated as a function of the torsional mode of motion along the peptide bond. Noticeable spectral differences have been observed for the transition state interconnecting the cis and trans isomers.
Department of Medical Biophysics, University of Toronto, Toronto Medical Discovery Tower, 101 College Street, Room 5-359, Toronto, Ontario, Canada M5G 1L7. michelle.sahai@utoronto.ca
Michelle A
MA
Sahai
Milán
M
Szöri
Bela
B
Viskolcz
Emil F
EF
Pai
Imre G
IG
Csizmadia
D007536:Isomerism; D008956:Models, Chemical; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
D010455:Peptides