Unassigned distance geometry and molecular conformation problems

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Unassigned distance geometry and molecular conformation problems

Duxbury, Phil; Lavor, Carlile; Liberti, Leo; de Salles-Neto, Luiz Leduino

Journal of global optimization, 05/2022, Volume: 83, Issue: 1

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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.

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Duxbury, Phil | Lavor, Carlile | Liberti, Leo | de Salles-Neto, Luiz Leduino

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