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Infrared line shape of an alpha-carbon deuterium-labeled amino acid

Academic Article
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Overview

authors

  • Kinnaman, C. S.
  • Cremeens, M. E.
  • Romesberg, Floyd
  • Corcelli, S. A.

publication date

  • October 2006

journal

  • Journal of the American Chemical Society  Journal

abstract

  • The viability of alpha-carbon deuterated bonds (Calpha-D) as infrared (IR) probes of protein backbone dynamics was explored through a combination of experiment and theory. alpha-Carbon deuterated alanine (Ala-d1) served as a convenient model system for a comparison of experiment, density functional theory (DFT), and combined quantum mechanical/molecular mechanical (QM/MM) simulations of the Calpha-D IR line shape. In addition to the primary Calpha-D absorption, the experimental spectrum contains three features that likely result from Fermi resonances. DFT calculations supported the assignments and identified the lower frequency modes participating in the Fermi resonances. A QM/MM simulation of the Ala-d1 line shape was in qualitative agreement with the experiment, including the presence of classical analogues of Fermi resonances. These studies demonstrated that the Calpha-D line shape is sensitive, via Fermi resonances, to lower frequency collective vibrations that are expected to play a role in protein dynamics and function, and that the QM/MM approach, which is applicable to proteins, is capable of aiding in their interpretation.

subject areas

  • Alanine
  • Algorithms
  • Amino Acids
  • Carbon
  • Deuterium
  • Isotope Labeling
  • Models, Molecular
  • Spectrophotometry, Infrared
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Identity

International Standard Serial Number (ISSN)

  • 0002-7863

Digital Object Identifier (DOI)

  • 10.1021/ja064468z

PubMed ID

  • 17031927
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Additional Document Info

start page

  • 13334

end page

  • 13335

volume

  • 128

issue

  • 41

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