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Développement et application d’une approche de docking par fragments pour modéliser les interactions entre protéines et ARN simple-brin

Abstract : RNA-protein interactions mediate numerous fundamental cellular processes. Atomic scale details of these interactions shed light on their functions but can also allow the rational design of ligands that could modulate them. NMR and X-ray crystallography are the 2 main techniques used to resolve 3D highresolution structures between two interacting molecules. Docking approaches can also be utilized to give models as an alternative. However, the application of these approaches to RNA-protein complexes is hampered by an issue. RNA-protein interactions often relies on the specific recognition of a short singlestranded RNA (ssRNA) sequence by the protein. The inherent flexibility of the ssRNA segment would impose, in a classical docking approach, to explore their resulting large conformation space which is not computationally reliable. The goal of this project is to overcome this barrier by using a fragment-based docking approach. This approach developed from some of the most represented RNA-binding domains showed excellent results in the prediction of the ssRNA-protein binding mode from the RNA sequence and also a great potential to predict preferential RNA binding sequences.
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  • HAL Id : tel-02436914, version 1

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Nicolas Chevrollier. Développement et application d’une approche de docking par fragments pour modéliser les interactions entre protéines et ARN simple-brin. Biologie structurale [q-bio.BM]. Université Paris-Saclay, 2019. Français. ⟨NNT : 2019SACLS106⟩. ⟨tel-02436914⟩

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