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- W1981777584 abstract "The viability of α-carbon deuterated bonds (Cα−D) as infrared (IR) probes of protein backbone dynamics was explored through a combination of experiment and theory. α-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 Cα−D IR line shape. In addition to the primary Cα−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 Cα−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." @default.
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- W1981777584 date "2006-09-23" @default.
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- W1981777584 title "Infrared Line Shape of an α-Carbon Deuterium-Labeled Amino Acid" @default.
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- W1981777584 doi "https://doi.org/10.1021/ja064468z" @default.
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