Modeling nuclear resonance vibrational spectroscopic data of binuclear nonheme iron enzymes using density functional theory
2014 ◽
Vol 92
(10)
◽
pp. 975-978
◽
Keyword(s):
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 nonheme iron enzymes, DFT-predicted NRVS spectra have been found to be sensitive to the 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 nonheme iron enzyme, and a reasonably sized DFT model that is suitable for employing the NRVS/DFT combined methodology to characterize binuclear nonheme iron enzymes has been developed.
2017 ◽
Vol 121
(30)
◽
pp. 16283-16290
◽
Keyword(s):
2014 ◽
Vol 13
(01)
◽
pp. 1350076
◽
2012 ◽
Vol 34
(2)
◽
pp. 141-148
◽
Keyword(s):
2020 ◽