Local squaring functions for non-spherical templates.
The local squaring functions representing the likelihood that a particular atom type occupies a particular location in the unit cell are generalized so that the likelihood that a multiatom fragment occurs at a given position can be modeled at less than atomic resolution. The orientation space of the fragment is parameterized according to the special unitary 2-group in order to facilitate both interpretation and interpolation. The representation theory of this group is related to the harmonic analysis for functions of rotation. As an example of computer-aided model construction, local squaring functions for several protein backbone fragments are applied to a 2.0 A model electron density. The resulting functions are sufficient to reconstruct the atomic structure from the probable template placements.
Roach
Jeffrey
J
Department of Biochemistry and Biophysics, University of North Carolina, Chapel Hill, NC 27599, USA. roachjm@k.ro
Carter
Charles
C
D020916:Conotoxins / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods*; D005583:Fourier Analysis; D016013:Likelihood Functions; D008432:Mathematical Computing; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity
D020916:Conotoxins; C089038:alpha-conotoxin PnIA