Single-atom tests of all-atom empirical potentials: Fe in myoglobin

Article Abstract:

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. A Green function technique is developed to calculate the iron vibrational spectrum of deoxymyoglobin by coupling the independently calculated heme and globin normal modes, nonbonded interactions between the heme molecule and the protein are essential for a good fit to the measurements.

Observations, Optical properties, Iron compounds, Vibrational spectra, Atomic properties

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Broadened far-infrared absorption spectra for hydrated and dehydrated myoglobin

Article Abstract:

The terahertz time-domain spectroscopy (THz-TDS) investigations of myoglobin (Mb) powder, at several hydration levels between 3.6 and 4.2 wt %, are presented. The result suggests that the absorption mechanisms are similar to those in liquid water, and hinders the spectroscopic identification of biomolecules in frequency range.

Analysis, Crystals, Crystal structure, Spectrum analysis, Spectroscopy

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Hydration-induced far-infrared absorption increase in myoglobin

Article Abstract:

Tetrahertz (THz) time-domain spectroscopy is applied to measure the absorption of electromagnetic radiation from 0.1 to 1.2 THz for Mb-water mixtures. The results demonstrate that THz absorption per protein molecule is increased by presence of biological water and that water increases the protein polarizability.

Science & research, Indiana, Research, Spectra, Water chemistry, Electromagnetic radiation, Electromagnetic waves, Electric waves

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