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arXiv · 2410.16470

Unassigned distance geometry and the Buckminsterfullerene

Leo Liberti
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Abstract

The Buckminsterfullerene is an inorganic molecule consisting of 60 carbon atoms in the shape of a soccer ball. It was used in [Juhas et al., Nature 2006] 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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Leo Liberti. 2024-10-21. Unassigned distance geometry and the Buckminsterfullerene. https://arxiv.org/abs/2410.16470

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