Nitrogen HYSCORE simulations

Within Molecular Sophe there are a number of standard (default) experiments that have been optimized and are stored in /usr/mosophe/examples. Over time the number of examples will increase. Shown in the figures above and below are some of die results. Proton and nitrogen HYSCORE simulated spectra are shown in Figure 50. A pulsed MIMS ENDOR spectrum is shown in Figure 51, and a SECSY experiment in Figure 52. 

Figure 3. Cartoon of an EPR approach to determine the orientation of the axial ligands in the heme pocket of low-spin ferric heme proteins. The methodology consists of measurement of the X-band HYSCORE spectra and simulation of the contribution stemming from the porphyrin nitrogens, which leads to determination of the orientation of the g tensor axes in the molecular frame. Subsequent analysis of the proton HYSCORE spectra and proton combination frequencies leads to a determination of the axial ligand orientation in the g axes frame, and therefore in the molecular frame. The last step of the procedure consists of a Ml simulation of the nitrogen HYSCORE spectra. The Ml methodology is explained in the text.

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