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Fourier reconstruction of electon density profiles

Electron density profiles are easily obtained by Fourier reconstruction from the measured form factors. This method by itself can only give relative electron densities because there is an arbitrary scale factor for each sample. However, our modeling studies to be described later give estimates for these scale factors; these are used in the Fourier electron density profiles in Fig. 6 which are therefore displayed in absolute units. There are three different samples for which we obtained fourth order form factors and we have averaged these electron density profiles using the standard phases . The resulting solid curve in Fig. 6 shows a terminal methyl trough centered at the middle of the bilayer at z=0 and two headgroup peaks, with head-head separation =39.6. For comparison, the electron density profile obtained from the uncorrected form factors is shown by a dotted curve in Fig. 6. This latter profile has (i) wider headgroup peaks and methyl trough, but (ii) the position of the headgroup peak is very close to the position of the headgroup peak in the fluctuation corrected profile shown by the solid curve in Fig. 6. Both these properties follow from the general theory (Zhang et al., 1994). These results were also anticipated in earlier studies that postulated phenomenological Debye-Waller factors (Franks and Lieb, 1979; Torbet and Wilkins, 1976; Zaccai et al., 1975). Some details of our derivation and differences with the preceding ideas are given in Appendix A. The significance of this result for evaluation of earlier fluctuation uncorrected analyses of bilayer structure is that estimates of head-head spacing should be reliable, but widths of structural features such as headgroups will have been overestimated. Fortunately, has been the important quantity for most applications (McIntosh and Simon, 1986a and 1986b).

Figure 6 also shows the Fourier reconstructions of the DPPC gel phase electron density profile with 4 orders and with 10 orders (Torbet and Wilkins, 1976). It is remarkable that is essentially the same for both these reconstructions, especially since it is smaller by 2Å for =6 and by 1Å for =8 (Wiener et al., 1989). There is also evidence that this fortuitous accuracy in the h=4 value for appears to hold for the fluid phase as well. This evidence comes from Fourier analyzing the electron density profile obtained from molecular dynamics simulations (Tu et al., 1995) and reconstructing the Fouriers for various orders h. The peak position of the electron density from the simulation is at z=18.3Å and the peak positions for the Fouriers are 18.9Å (h=2), 19.9Å (h=3), 18.3Å (h=4), 19.2Å (h=5) and 18.6Å (h=6). The difference in from the gel phase to the fluid phase will be important in the next subsection; half this difference is indicated by the distance between the vertical dashed lines in Fig. 6.

 
Figure: Electron density profiles , in absolute units of electrons/Å, as a function of z along the bilayer normal with the center of the bilayer at z=0, obtained by Fourier reconstruction with phases . Solid line: average from three samples of phase DPPC using four orders of diffraction. Dotted line: same average except that uncorrected form factors were used. Dash-dot line: gel phase DPPC using four orders, from Wiener et al. (1989). Dashed line: gel phase DPPC using ten orders. To avoid overlapping, the gel phase curves have been displaced downwards by -0.1 electrons/Å.  



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Next: Method for Determining A Up: RESULTS Previous: Continuous Transforms and Test



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