On the solution of molecular distance geometry problems with interval data

C. Lavor; L. Liberti; A. Mucherino

doi:10.1109/BIBMW.2010.5703777

On the solution of molecular distance geometry problems with interval data

C. Lavor
, L. Liberti
, A. Mucherino

University of Campinas (UNICAMP)
CERFACS

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The Molecular Distance Geometry Problem consists in finding the three-dimensional conformation of a protein using some of the distances between its atoms provided by experiments of Nuclear Magnetic Resonance. This is a continuous search problem that can be discretized under some assumptions on the known distances. We discuss the case where some of the distances are subject to uncertainty within a given nonnegative interval. We show that a discretization is still possible and propose an algorithm to solve the problem. Computational experiments on a set of artificially generated instances are presented.

Original language	English
Title of host publication	2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010
Publisher	IEEE Computer Society
Pages	77-82
Number of pages	6
ISBN (Print)	9781424483044
DOIs	https://doi.org/10.1109/BIBMW.2010.5703777
Publication status	Published - 1 Jan 2010

Publication series

Name	2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010

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10.1109/BIBMW.2010.5703777

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Lavor, C., Liberti, L., & Mucherino, A. (2010). On the solution of molecular distance geometry problems with interval data. In 2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010 (pp. 77-82). Article 5703777 (2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010). IEEE Computer Society. https://doi.org/10.1109/BIBMW.2010.5703777

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abstract = "The Molecular Distance Geometry Problem consists in finding the three-dimensional conformation of a protein using some of the distances between its atoms provided by experiments of Nuclear Magnetic Resonance. This is a continuous search problem that can be discretized under some assumptions on the known distances. We discuss the case where some of the distances are subject to uncertainty within a given nonnegative interval. We show that a discretization is still possible and propose an algorithm to solve the problem. Computational experiments on a set of artificially generated instances are presented.",

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Lavor, C, Liberti, L & Mucherino, A 2010, On the solution of molecular distance geometry problems with interval data. in 2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010., 5703777, 2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010, IEEE Computer Society, pp. 77-82. https://doi.org/10.1109/BIBMW.2010.5703777

On the solution of molecular distance geometry problems with interval data. / Lavor, C.; Liberti, L.; Mucherino, A.
2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010. IEEE Computer Society, 2010. p. 77-82 5703777 (2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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N2 - The Molecular Distance Geometry Problem consists in finding the three-dimensional conformation of a protein using some of the distances between its atoms provided by experiments of Nuclear Magnetic Resonance. This is a continuous search problem that can be discretized under some assumptions on the known distances. We discuss the case where some of the distances are subject to uncertainty within a given nonnegative interval. We show that a discretization is still possible and propose an algorithm to solve the problem. Computational experiments on a set of artificially generated instances are presented.

AB - The Molecular Distance Geometry Problem consists in finding the three-dimensional conformation of a protein using some of the distances between its atoms provided by experiments of Nuclear Magnetic Resonance. This is a continuous search problem that can be discretized under some assumptions on the known distances. We discuss the case where some of the distances are subject to uncertainty within a given nonnegative interval. We show that a discretization is still possible and propose an algorithm to solve the problem. Computational experiments on a set of artificially generated instances are presented.

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Lavor C, Liberti L, Mucherino A. On the solution of molecular distance geometry problems with interval data. In 2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010. IEEE Computer Society. 2010. p. 77-82. 5703777. (2010 IEEE International Conference on Bioinformatics and Biomedicine Workshops, BIBMW 2010). doi: 10.1109/BIBMW.2010.5703777

On the solution of molecular distance geometry problems with interval data

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