Unassigned distance geometry and the Buckminsterfullerene - Laboratoire d'informatique de l'X (LIX)
Communication Dans Un Congrès Année : 2024

Unassigned distance geometry and the Buckminsterfullerene

Leo Liberti

Résumé

The Buckminsterfullerene is an inorganic molecule consisting of 60 carbon atoms in the shape of a soccer ball. It was used in [15] to showcase algorithms that find the correct shape of a protein from limited data (length of inter-atomic distances) without any further chemical experiment: in that case, by means of a complicated constructive heuristic based on genetic algorithms. In this paper we show that we can reconstruct the Buckminsterfullerene structure by means of mathematical programming, standard solver software, and little else.

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hal-04747409 , version 1 (22-10-2024)

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Leo Liberti. Unassigned distance geometry and the Buckminsterfullerene. AIRO ODS2024 - Optimization and Decision Science, Massimo Di Francesco, Sep 2024, Badesi, Sardinia, Italy. ⟨hal-04747409⟩
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