Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 115, Issue 13, Pages 3713-3724Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp200745r
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Funding
- NSF [CHE-0832584, CHE-1058752]
- NIH [1R01DK088184, 1R01DK07989S]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0832584] Funding Source: National Science Foundation
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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.
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