Transition state infrared spectra for the trans-->cis isomerization of a simple peptide model

Michelle A Sahai; Milán Szöri; Bela Viskolcz; Emil F Pai; Imre G Csizmadia

doi:10.1021/jp074991f

Transition state infrared spectra for the trans-->cis isomerization of a simple peptide model

J Phys Chem A. 2007 Aug 30;111(34):8384-9. doi: 10.1021/jp074991f. Epub 2007 Aug 9.

Authors

Michelle A Sahai¹, Milán Szöri, Bela Viskolcz, Emil F Pai, Imre G Csizmadia

Affiliation

¹ 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

PMID: 17685601
DOI: 10.1021/jp074991f

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Isomerism
Models, Chemical*
Molecular Structure
Peptides / chemistry*
Spectrophotometry, Infrared
Thermodynamics
Vibration

Substances

Peptides