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Modeling nuclear resonance vibrational spectroscopic data of binuclear non-heme iron enzymes using density functional theory.


ABSTRACT: Nuclear resonance vibrational spectroscopy (NRVS) is a powerful technique that can provide geometric structural information on key reaction intermediates of Fe-containing systems when utilized in combination with density functional theory (DFT). However, in the case of binuclear non-heme iron enzymes, DFT-predicted NRVS spectra have been found to be sensitive to truncation method used to model the active sites of the enzymes. Therefore, in this study various-level truncation schemes have been tested to predict the NRVS spectrum of a binuclear non-heme iron enzyme, and a reasonably sized DFT model that is suitable for employing the NRVS/DFT combined methodology to characterize binuclear non-heme iron enzymes has been developed.

SUBMITTER: Park K 

PROVIDER: S-EPMC5607781 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Modeling nuclear resonance vibrational spectroscopic data of binuclear non-heme iron enzymes using density functional theory.

Park Kiyoung K   Solomon Edward I EI  

Canadian journal of chemistry 20140415 10


Nuclear resonance vibrational spectroscopy (NRVS) is a powerful technique that can provide geometric structural information on key reaction intermediates of Fe-containing systems when utilized in combination with density functional theory (DFT). However, in the case of binuclear non-heme iron enzymes, DFT-predicted NRVS spectra have been found to be sensitive to truncation method used to model the active sites of the enzymes. Therefore, in this study various-level truncation schemes have been te  ...[more]

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