RNA molecules have recently gained huge relevance as therapeutic targets. The direct targeting of RNA with small molecule drugs emerges for its wide applicability to different classes of RNAs. Despite this potential, the field is still in its infancy and the number of available RNA-targeted drugs remains limited. A major challenge is constituted by...
Le métabolisme glycolytique joue un rôle essentiel dans les processus physiologiques normaux et dans la croissance des cellules cancéreuses. Les isoformes 1 et 2 de la pyruvate kinase musculaire, appelées PKM1/2, sont des protéines cruciales qui régulent ce métabolisme. La caractérisation de la dynamique structurelle de ces biomolécules est donc im...
This PhD thesis focuses on the multi-scale modelling of mechanical properties of cementitious materials. The aim of this PhD thesis is to obtain the mechanical properties of hydrated cement paste phases at nano-scale using Molecular Dynamics (MD) simulations. Mechanical properties of hardened cement paste at micro-scale were then calculated with ho...
The Phd project is the structural study of mitofusins (Mfn1/2 in humans and Fzo1 in yeasts) using mainly modeling-based methods such as molecular dynamics or structure prediction methods based on artificial intelligence (mainly AlphaFold). This project is a part of an ANR (MITOFUSION) shared between different partners (Laboratoire de Biochimie Théo...
Hybrid Solid Electrolytes (HSEs) offer a promising alternative to conventional liquid electrolytes in the field of Li-ion batteries. These HSEs incorporate ceramic fillers, typically in nanoparticle form, into polymeric electrolytes. This integration aims to address the primary challenge encountered by Solid Polymeric Electrolytes (SPEs): their low...
Le présent travail de thèse englobe une étude approfondie au moyen de modélisation atomistique des descriptions quantitatives des propriétés (structure, liaison et thermique) de différents matériaux à des températures finies. Le chapitre d'introduction pose le contexte, suivi d'un deuxième chapitre offrant une vue d'ensemble des méthodes computatio...
Le traitement de surface par laser est devenu un élément stratégique de l’ingénierie de surface depuis de nombreuses années. En particulier, la texturation laser permet de fonctionnaliser les surfaces sans apport de matière. Ce procédé a d’ores et déjà démontré de nombreux avantages et cas d’emploi. Toutefois les effets induits par le laser au sein...
Our work focuses on solutal melting, which occurs when two metals are brought into contact at a temperature between their respective melting temperatures. The solid/liquid interface is initially far from equilibrium, and the kinetics governing its return to equilibrium appear to challenge the models commonly used to describe solidification and melt...
The nicotinic acetylcholine receptor α7 (α7 nAChR), part of the pentameric Ligand-Gated Ion Channel(pLGIC) superfamily of synaptic receptors, plays a crucial role in neural signal transmission, impactinglearning, memory, and attention. This receptor is implicated in a variety of diseases includingneurological disorders and even COVID-19, which make...
Formation, distribution and behaviour of Complex Organic Molecules (COM's) in space is an important subject of research to the better understanding of the initial condition for the appearance of life on Earth. Furthermore, the study of high energy chemical processes in the interstellar medium (cosmic radiation's effect) and in solar system (solar w...
