Brajesh K Rai

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Iron vibrational modes of a deoxyheme protein model (2-methylimidazole)(tetraphenylporphinato)iron(II), [Fe(TPP)(2-MeImH)], have been studied by refining normal mode calculations to nuclear resonance vibrational spectroscopy (NRVS) data. The NRVS measurements give quantitative frequencies and iron amplitudes of all modes with significant Fe vibrational(More)
Detailed Fe vibrational spectra have been obtained for the heme model complex [Fe(TPP)(CO)(1-MeIm)] using a new, highly selective and quantitative technique, Nuclear Resonance Vibrational Spectroscopy (NRVS). This spectroscopy measures the complete vibrational density of states for iron atoms, from which normal modes can be calculated via refinement of the(More)
The complete iron atom vibrational spectrum has been obtained by refinement of normal mode calculations to nuclear inelastic x-ray absorption data from (nitrosyl)iron(II)tetraphenylporphyrin, FeTPP(NO), a useful model for heme dynamics in myoglobin and other heme proteins. Nuclear resonance vibrational spectroscopy (NRVS) provides a direct measurement of(More)
The measured Fe vibrational density of states in deoxy-myoglobin, obtained from nuclear resonance vibrational spectroscopy, is compared to results from a normal-mode analysis using an all-atom empirical potential. Substantial disagreement reveals that for this one atom, the empirical potential does not accurately describe the actual forces. A Green function(More)
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