Unassigned distance geometry and molecular conformation problems
| Autor: | Luiz Leduino de Salles-Neto, Leo Liberti, Carlile Lavor, P. M. Duxbury |
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| Přispěvatelé: | Michigan State University System, Instituto de Matemática, Estatística e Computação Científica [Brésil] (IMECC), Universidade Estadual de Campinas (UNICAMP), Laboratoire d'informatique de l'École polytechnique [Palaiseau] (LIX), Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Federal University of Sao Paulo (Unifesp) |
| Rok vydání: | 2021 |
| Předmět: |
021103 operations research
Control and Optimization Nanostructure Heuristic Applied Mathematics 0211 other engineering and technologies Pair distribution function [INFO.INFO-RO]Computer Science [cs]/Operations Research [cs.RO] 02 engineering and technology Management Science and Operations Research Topology Distance geometry Molecular conformation Computer Science Applications Protein structure Position (vector) ComputingMilieux_MISCELLANEOUS Mathematics |
| Zdroj: | Journal of Global Optimization Journal of Global Optimization, Springer Verlag, 2021, ⟨10.1007/s10898-021-01023-0⟩ |
| ISSN: | 1573-2916 0925-5001 |
| Popis: | 3D protein structures and nanostructures can be obtained by exploiting distance information provided by experimental techniques, such as nuclear magnetic resonance and the pair distribution function method. These are examples of instances of the unassigned distance geometry problem (uDGP), where the aim is to calculate the position of some points using a list of associated distance values not previoulsy assigned to the pair of points. We propose new mathematical programming formulations and a new heuristic to solve the uDGP related to molecular structure calculations. In addition to theoretical results, computational experiments are also provided. |
| Databáze: | OpenAIRE |
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