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TNT's Local-Scaling Method

Moews & Kretsinger (1975) proposed several methods of modeling solvent by scaling tex2html_wrap_inline575 to tex2html_wrap_inline573 . The scale factor function

equation121

proved to be particularly useful. This function is not simply an empirical fit, but can be justified as an actual model of the scattering of the disordered solvent.

If we assume that every piece of density is either part of the molecule or part of the solvent, we can state that

equation125

or, because the Fourier transform is a linear operator,

  equation131

In the case where the contrast between tex2html_wrap_inline619 and tex2html_wrap_inline621 is low, and assuming that there is little detail in either function, as at low resolution, Babinet's principle can be used to state:

  equation141

To restrict this relationship to low resolution, tex2html_wrap_inline575 in Equation 6 is multiplied by tex2html_wrap_inline625 . Also, because there really is a difference in contrast between the solvent and the molecule, tex2html_wrap_inline575 should be multiplied by tex2html_wrap_inline629 , which will be renamed tex2html_wrap_inline631 . With these modifications Equation 6 becomes:

  equation156

and Equation 5 becomes:

  equation165

or

  equation173
 



Dale Edwin Tronrud

Thu Nov 20 13:34:16 PST 1997