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Side Chain-Positioning as an Integer Programming Problem.
Stockholm Bioinformatics Center, Stockholm University, Stockholm, SE-106 91, Sweden.ORCID iD: 0000-0003-0740-4318
2001 (English)In: Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), Springer Nature , 2001, Vol. 2149, p. 128-141Conference paper, Published paper (Refereed)
Abstract [en]

An important aspect of homology modeling and protein design algorithms is the correct positioning of protein side chains on a fixed backbone. Homology modeling methods are necessary to complement large scale structural genomics projects. Recently it has been shown that in automatic protein design it is of the uttermost importance to find the global solution to the side chain positioning problem [1]. If a suboptimal solution is found the difference in free energy between different sequences will be smaller than the error of the side chain positioning. Several different algorithms have been developed to solve this problem. The most successful methods use a discrete representation of the conformational space. Today, the best methods to solve this problem, are based on the dead end elimination theorem. Here we introduce an alternative method. The problem is formulated as a linear integer program. This programming problem can then be solved by efficient polynomial time methods, using linear programming relaxation. If the solution to the relaxed problem is integral it corresponds to the global minimum energy conformation (GMEC). In our experimental results, the solution to the relaxed problem has always been integral. 

Place, publisher, year, edition, pages
Springer Nature , 2001. Vol. 2149, p. 128-141
Series
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), ISSN 0302-9743 ; 2149
National Category
Bioinformatics (Computational Biology)
Identifiers
URN: urn:nbn:se:kth:diva-316580DOI: 10.1007/3-540-44696-6_10Scopus ID: 2-s2.0-68549106477OAI: oai:DiVA.org:kth-316580DiVA, id: diva2:1689534
Conference
1st International Workshop on Algorithms in Bioinformatics, WABI 2001, Arhus, 28 August 2001 through 31 August 2001
Note

QC 20220823

Part of proceedings: ISBN 3540425160

Available from: 2022-08-23 Created: 2022-08-23 Last updated: 2022-08-23Bibliographically approved

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Eriksson, Olivia

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CiteExportLink to record
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Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
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  • de-DE
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