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• W2050537112 abstract "We report a computer simulation study of the electron paramagnetic resonance (EPR) spectral line shape of the iron-molybdenum cofactor of nitrogenase. The unusually broad and asymmetric line shape of the EPR spectrum can be interpreted in terms of a distribution of zero-field splitting parameters called D-strain. The best fit simulations were computed using D = 2.5 cm(-1) and E = 0.317 cm(-1) and distributions in D and E approximated by Gaussians of half-widths 0.446 cm(-1) and 0.108 cm(-1), respectively. The value of D estimated in the present work is smaller than previous estimates by others but consistent with the temperature dependence of the EPR spectrum. The large D-strain is most likely caused by an ensemble of nearly isoenergetic conformational states and should not be considered as being indicative of chemical inhomogeneity." @default.
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• W2050537112 date "1996-01-01" @default.
• W2050537112 modified "2023-09-26" @default.
• W2050537112 title "Electron Paramagnetic Resonance Spectroscopy of the Iron−Molybdenum Cofactor of <i>Clostridium pasteurianum</i> Nitrogenase" @default.
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• W2050537112 doi "https://doi.org/10.1021/ic950740m" @default.
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