Jun Aishima, Daniel Russel, Leo Guibas, Axel Brunger and Paul Adams, Automated Crystallographic Building Using the Medial Axis Transform of an Electron Density Isosurface, Acta Crystallographica D, 61, pp. 1354-1363, (2005)

Abstract:

Automatic fitting methods that build molecules into electron-density maps usually fail below 3.5 Å resolution. As a first step towards addressing this problem, an algorithm has been developed using an approximation of the medial axis to simplify an electron-density isosurface. This approximation captures the central axis of the isosurface with a graph which is then matched against a graph of the molecular model. One of the first applications of the medial axis to X-ray crystallography is presented here. When applied to ligand fitting, the method performs at least as well as methods based on selecting peaks in electron-density maps. Generalization of the method to recognition of common features across multiple contour levels could lead to powerful automatic fitting methods that perform well even at low resolution.

Bibtex: 

@article{ argba-acbumatedi-05,
author = {Jun Aishima and Daniel Russel and Leonidas Guibas and Axel Brunger and Paul Adams},
title = {Automated Crystallographic Building Using the Medial Axis Transform of an Electron Density Isosurface},
journal = {Acta Crystallographica D},
volume = {61},
pages = {1354-1363},
year = 2005
}