Samia Aci-Sèche has been recruited as CNRS researcherat the Institut de Chimie Organique et Analytique in Orléans (ICOA, UMR 7311) in November 2012. After a university degree in physical chemistry, she specialized during her thesis at the Centre de Biophysique Moléculaire (CBM) in Orléans in molecular modelling and dynamic (2001-2004). During the ensuing post-doctorate at the CEA Grenoble, she focused on the study of ligands by conducting QSAR studies and using ligand-based techniques. She was then recruited by the Fondation Rhône-Alpes Futur on the platform Centre de Criblage pour Molécules Bio-active to develop tools for virtual chemical libraries and to conduct virtual screening that requires the construction of homology models for some receptors. Then she made a post-doctorate at the CEA Saclay to realize molecular dynamics simulations of labeled compounds and thus explain the experimentally results obtained by RPE. During her first post-doctorate at the CBM in Orléans, she developed in collaboration with the Dr Norbert Garnier the methodology based on restrained molecular dynamics (MD) simulations to enhance the conformational sampling of proteins by MD and realized the preliminary experiments with Brownian dynamics simulations. During her second post-doctorate at the CBM in Orléans, she carried out coarse-grained simulations to model the association of transmembrane domains of receptors in a lipid bilayer as part of the ANR project InterferenceTM.
Since her arrival in the Structural Bioinformatics & Chemoinformatics (SBC) team managed by Pr Pascal Bonnet, she invested more specifically in the development of an axis of study dedicated to the prediction of the kinetics constants of the protein-ligand binding process by the use of molecular dynamics simulations (ANR JCJC 2014-2018, collaboration with Servier Institute). She also brings her expertise in molecular modelling and in numerical simulations to the other projects conducted in the team. The main expertise of the team is the in silico rational design of novel bioactive molecules (ligand and fragments) and the study of the dynamic and structural properties of protein-ligand and protein-peptide complexes.
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