The calculated segment volume fractions are presented in Fig. 2 as a function of layer number, for chains with 20 to 400 bonds. Two sets of theoretical curves are included. The solid curves account for the nearest-neighbor bond correlations, while the dashed ones do not involve them. One can see that the incorporation of the nearest-neighbor bond cor- [Pg.615]

The QM/MM studies found a negligible effect of the protein environment. Nevertheless, theoretical DFT calculations that have included protein residues proximal to the active site in the cluster model have demonstrated the influence of near-neighbor residues in the calculation of the g-tensors for the Nir and Niu states.66 Those calculations have even associated the different behavior of Nir and Niu with different interactions with a nearby glutamic acid residue, which are originated in different orientations of a cysteine residue that bridges it to the active site. It has been [Pg.184]

A very sensitive test of the model is the comparison of calculated and observed structure functions this is shown in Figs. F and G. Note that the central force model yields the characteristic double peak in sh(s) near 2.5 A-1. That the theoretical curve oscillates with greater amplitude than the experimental data indicates that the predicted distribution of near neighbor 00 separations is too narrow. The comparison with neutron diffraction data shows that the theoretical [Pg.175]

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