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.
Sahai
Michelle A
MA
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
Szöri
Milán
M
Viskolcz
Bela
B
Pai
Emil F
EF
Csizmadia
Imre G
IG
D007536:Isomerism; D008956:Models, Chemical; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
D010455:Peptides