By using SIAM Journals Online you agree to abide by the
Terms and Conditions of Use.

©  SIAM

 

SIAM Journal on Scientific Computing

Previous Article
Multilevel Linear Sampling Method for Inverse Scattering Problems
A novel multilevel algorithm is presented for implementing the widely used linear sampling method in inverse obstacle scattering problems. The new method is shown to possess asymptotically optimal co...
Next Article
The Generalized Singular Value Decomposition and the Method of Particular Solutions
A powerful method for solving planar eigenvalue problems is the method of particular solutions (MPS), which is also well known under the name “point matching method.” The implementation o...

You are not logged in to this journal. Log in

A Distributed SDP Approach for Large-Scale Noisy Anchor-Free Graph Realization with Applications to Molecular Conformation

SIAM J. Sci. Comput. Volume 30, Issue 3, pp. 1251-1277 (2008)

Published March 21, 2008
Buy This PDF   (US$25)
Download PDF (1491 kB) Download Compressed PostScript View Cart

We propose a distributed algorithm for solving Euclidean metric realization problems arising from large 3-D graphs, using only noisy distance information and without any prior knowledge of the positions of any of the vertices. In our distributed algorithm, the graph is first subdivided into smaller subgraphs using intelligent clustering methods. Then a semidefinite programming relaxation and gradient search method are used to localize each subgraph. Finally, a stitching algorithm is used to find affine maps between adjacent clusters, and the positions of all points in a global coordinate system are then derived. In particular, we apply our method to the problem of finding the 3-D molecular configurations of proteins based on a limited number of given pairwise distances between atoms. The protein molecules, all with known molecular configurations, are taken from the Protein Data Bank. Our algorithm is able to reconstruct reliably and efficiently the configurations of large protein molecules from a limited number of pairwise distances corrupted by noise, without incorporating domain knowledge such as the minimum separation distance constraints derived from van der Waals interactions.

©2008 Society for Industrial and Applied Mathematics
History: Received March 24, 2005; accepted November 27, 2007; published March 21, 2008
Permalink: http://dx.doi.org/10.1137/05062754X

KEYWORDS and AMS

Keywords
AMS Subject Classifications
49M27, 90C06, 90C22, 90C26, 92E10, 92-08

PUBLICATION DATA

ISSN:
1064-8275 (print)   1095-7197 (online)
Publisher:
AIP is a member of CrossRef SIAM

REFERENCES (40)

For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.

CITING ARTICLES

For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.