Abstract

I will present some results of our research on shape description techniques for protein structures that were developing to aid function prediction. I will first describe the radial pair distribution function, show how this relates to x-ray scattering and diffraction, and how empirical crystallographic resolution regimes can be understood in terms of this distribution and nicely explained by macromolecular structural architecture. I will then introduce our methods for locating and describing the shapes of protein binding pockets. I will focus mainly on spherical harmonic shape descriptors and their use for efficiently summarising shapes and carrying out fast comparisons. In addition, I will present our first results using a recently developed method that extends previous multipole methods and is well-suited for the construction of rotationally invariant descriptors.