Development and validation of transferable amide i vibrational frequency maps for peptides

L. Wang, C. T. Middleton, M. T. Zanni, J. L. Skinner

Research output: Contribution to journalArticlepeer-review

164 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)3713-3724
Number of pages12
JournalJournal of Physical Chemistry B
Issue number13
StatePublished - Apr 7 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


Dive into the research topics of 'Development and validation of transferable amide i vibrational frequency maps for peptides'. Together they form a unique fingerprint.

Cite this