Modélisation et Algorithmique de graphes pour la construction de structures moléculaires.

Abstract : In this thesis, we present an algorithmic approach allowing the generation of construction guides of organic molecular cages. These semi-molecular architectures have a defined internal space capable of trapping a target molecule called substrate. Many works propose to generate molecular organic cages obtained from symmetrical structures, which have a good complexity, but they are not specific because they do not take into account precise targets. The proposed approach makes it possible to generate guides for the construction of organic molecular cages specific to a given substrate. In order to ensure the specificity of the molecular cage for the target substrate, an intermediate structure, which is an expansion of the envelope of the target substrate, is used. This structure defines the shape of the space in which the substrate is trapped. Small sets of atoms, called molecular binding patterns, are then integrated into this intermediate structure. These molecular patterns are the sets of atoms needed by molecular cages to allow them to interact with the substrate to capture it.
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Marie Bricage. Modélisation et Algorithmique de graphes pour la construction de structures moléculaires.. Géométrie algorithmique [cs.CG]. Université Paris-Saclay, 2018. Français. ⟨NNT : 2018SACLV031⟩. ⟨tel-01955838⟩

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