Recent Advances on the Interval Distance Geometry

Abstract : We discuss a discretization-based solution approach for a classic problem in global optimization, namely the Distance Geometry Problem (DGP).We focus our attention on a particular class of the DGP which is concerned with the identification of the conformation of biological molecules. Among the many relevant ideas for the discretization of the DGP in the literature, we identify the most promising ones and address their inherent limitations to application to this class of problems. The result is an improved method for estimating 3D structures of small proteins based only on the knowledge of some distance restraints between pairs of atoms. We present computational results showcasing the usefulness of the new proposed approach. Proteins act on living cells according to their geometric and chemical properties: finding protein conformations can be very useful within the pharmaceutical industry in order to synthesize new drugs.
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Article dans une revue
Journal of Global Optimization, Springer Verlag, 2017, 69 (3), pp.525-545
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https://hal.inria.fr/hal-01429540
Contributeur : Antonio Mucherino <>
Soumis le : dimanche 8 janvier 2017 - 20:23:32
Dernière modification le : vendredi 29 juin 2018 - 10:54:54

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  • HAL Id : hal-01429540, version 1

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Douglas S. Gonçalves, Antonio Mucherino, Carlile Lavor, Leo Liberti. Recent Advances on the Interval Distance Geometry. Journal of Global Optimization, Springer Verlag, 2017, 69 (3), pp.525-545. 〈hal-01429540〉

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