Computation of Electron Density Maps of a helical
structure
The fiber_refin-map-statement can be used to calculate
electron density maps, which can be calculated by a
Bessel-Fourier transform of :
|
(15.10) |
To reduce the computational time, a factorization method which is
similar to the Beevers-Lipson factorization method is applied to
the Bessel-Fourier transform. The first step is an
one-dimensional Bessel transform:
|
(15.11) |
Because the electron density map is usually rendered in the
orthogonal space, coefficient is
converted from the cylindrical space into the orthogonal space
in the Fourier transform:
The Fourier transform of in the final
step yields the electron density map:
|
(15.13) |
Subsections
Xplor-NIH 2023-11-10