A branch-and-prune algorithm for the molecular distance geometry problem

A branch-and-prune algorithm for the molecular distance geometry problem

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Article ID: iaor20084585
Country: United Kingdom
Volume: 15
Issue: 1
Start Page Number: 1
End Page Number: 17
Publication Date: Jan 2008
Journal: International Transactions in Operational Research
Authors: , ,
Keywords: programming: branch and bound
Abstract:

The Molecular Distance Geometry Problem consists in finding the positions in R3 of the atoms of a molecule, given some of the inter-atomic distances. We show that under an additional requirement on the given distances this can be transformed to a combinatorial problem. We propose a Branch-and-Prune algorithm for the solution of this problem and report on very promising computational results.

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