title: Development and validation of transferable amide I vibrational frequency maps for peptides.
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.
authors.affiliation: Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
authors.forename: L
authors.initials: L
authors.lastname: Wang
authors.forename: C T
authors.initials: CT
authors.lastname: Middleton
authors.forename: M T
authors.initials: MT
authors.lastname: Zanni
authors.forename: J L
authors.initials: JL
authors.lastname: Skinner
mesh_terms: D000081:Acetamides / Q000737:chemistry; D000577:Amides / Q000737:chemistry*; D000595:Amino Acid Sequence; D008962:Models, Theoretical; D008969:Molecular Sequence Data; D010455:Peptides / Q000737:chemistry*; D017433:Protein Structure, Secondary; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D000081:Acetamides; D000577:Amides; D010455:Peptides; D012997:Solvents; C030686:acetamide; C018595:N-methylacetamide