Automated matching of high- and low-resolution structural models
Top Cited Papers
- 1 February 2001
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 34 (1) , 33-41
- https://doi.org/10.1107/s0021889800014126
Abstract
A method is presented for automated best-matching alignment of three-dimensional models represented by ensembles of points. A normalized spatial discrepancy (NSD) is introduced as a proximity measure between three-dimensional objects. Starting from an inertia-axes alignment, the algorithm minimizes the NSD; the final value of the NSD provides a quantitative estimate of similarity between the objects. The method is implemented in a computer program. Simulations have been performed to test its performance on model structures with specified numbers of points ranging from a few to a few thousand. The method can be used for comparative analysis of structural models obtained by different methods,e.g.of high-resolution crystallographic atomic structures and low-resolution models from solution scattering or electron microscopy.Keywords
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