Biomedical subjects
Publications and source records attributed to Jan Zelinka.
A review of 4 x 4-matrix notation and of tensor formalism focused on crystallographic applications is presented. A discussion of examples shows how this notation simplifies tasks encountered in crystallographic computing.
The electron density for a search fragment and for the crystal is expanded in the space of spherical harmonics Bessel functions. The fast rotation function is evaluated for each grid point to test if the fragment can be orientated there. For the best scoring points, the six-dimensional coordinates of the fragment are refined by the second-derivative block-diagonal procedure. The method is able to locate fragments precisely over a wide range of resolutions for structure types from small organic molecules to proteins.