Development and Validation of Transferable Amide I Vibrational Frequency Maps for Peptides

TitleDevelopment and Validation of Transferable Amide I Vibrational Frequency Maps for Peptides
Publication TypeJournal Article
Year of Publication2011
AuthorsWang L., Middleton CT, Zanni MT, Skinner J.L
Secondary TitleThe Journal of Physical Chemistry B
Volume115
Issue13
Pagination3713 - 3724
Date Published04/2011
Abstract

Infrared (IR) spectroscopy of the amide I band has been widely utilized for the analysis of peptides and proteins. Theoretical modeling of IR spectra of proteins requires an accurate and efficient description of the amide I frequencies. In this paper, amide I frequency maps for protein backbone and side chain groups are developed from experimental spectra and vibrational lifetimes of N-methylacetamide and acetamide in different solvents. The frequency maps, along with established nearest-neighbor frequency shift and coupling schemes, are then applied to a variety of peptides in aqueous solution and reproduce experimental spectra well. The frequency maps are designed to be transferable to different environments; therefore, they can be used for heterogeneous systems, such as membrane proteins.

URLhttp://pubs.acs.org/doi/abs/10.1021/jp200745r
DOI10.1021/jp200745r
Short TitleJ. Phys. Chem. B