A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem

The Molecular Distance Geometry Problem consists in finding the positions in 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 alg...

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Veröffentlicht in:International transactions in operational research Jg. 15; H. 1; S. 1 - 17
Hauptverfasser: Liberti, Leo, Lavor, Carlile, Maculan, Nelson
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Oxford, UK Blackwell Publishing Ltd 01.01.2008
Schlagworte:
Algorithms
Branch-and-Prune algorithm
Geometry
Molecular Distance Geometry Problem
Molecular structure
Operations research
Studies
ISSN:0969-6016, 1475-3995
Online-Zugang:Volltext
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Zusammenfassung:The Molecular Distance Geometry Problem consists in finding the positions in 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.
Bibliographie:istex:3F8AF5221F5D935BEDA299F262501392A48EDA50
ArticleID:ITOR622
ark:/67375/WNG-98HFM0DF-R
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:0969-6016
1475-3995
DOI:10.1111/j.1475-3995.2007.00622.x