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Pré-Publication, Document De Travail Année : 2023

The dynamics of protein-RNA interfaces using all-atom molecular dynamics simulations

Résumé

Facing the current challenges raised by human health diseases requires the un-derstanding of cell machinery at a molecular level. The interplay between proteins and RNA is key for any physiological phenomenon, as well protein-RNA interactions. To understand these interactions many experimental techniques have been developed, spanning a very wide range of spatial and temporal resolutions. In particular, the knowledge of tridimensional structures of protein-RNA complexes provides structural, mechanical and dynamical pieces of information essential to understand their functions. To get insights into the dynamics of protein-RNA complexes, we carried out all-atom molecular dynamics simulations in explicit solvent on nine different protein-RNA com-plexes with different functions and interface size by taking into account the bound and unbound forms. First, we characterized structural changes upon binding and for the RNA part the change in the puckering. Second, we extensively analyzed the interfaces and the structural waters involved in the binding. Based on our analysis, the interfaces rearranged during the simulation time showing alternative and stable residue-residue contacts with respect to the experimental structure.

Dates et versions

hal-04479270 , version 1 (27-02-2024)

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Afra Sabei, Cécilia Hognon, Juliette Martin, Elisa Frezza. The dynamics of protein-RNA interfaces using all-atom molecular dynamics simulations. 2024. ⟨hal-04479270⟩
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