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A Branch-and-Prune algorithm for the Molecular Distance Geometry Problem |
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| Authors: | Leo Liberti Carlile Lavor Nelson Maculan |
| Affiliation: | LIX, Ecole Polytechnique, F-91128 Palaiseau, France E-mail:; Departamento de Matemática Aplicada (IMECC-UNICAMP), Universidade Estadual de Campinas, CP 6065, 13081-970, Campinas-SP, Brazil E-mail:; COPPE, Universidade Federal do Rio de Janeiro (UFRJ) C.P. 68511, Rio de Janerio 21945-970, Brazil E-mail: |
| Abstract: | 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. |
| Keywords: | Molecular Distance Geometry Problem Branch-and-Prune algorithm |