Conformational sampling and functional dynamics of histidine kinases
Two-component systems (TCS) play an important role as to allow organisms to sense and respond to changes in many different environmental conditions. Histidine kinases are one component of many TCS, and are able to […]
Development of inhibitors targeting the allosteric activation of adenyl cyclases
We propose to develop a new strategy to inhibit bacterial adenyl cyclase toxins essential to the pathogenicity of several bacteria, by specifically targeting their allosteric activation. For this purpose, the analysis of the family […]
Computational geometry for the determination of biomolecular structures
During the last decades, structural biology allowed to incredibly improve the information on the biological objects, from single biomolecules to molecular assemblies, and to get a better description of the physics underlying the interactions […]
CyaA secretion, folding and translocation across membrane
CyaA, a 1706 residue-long protein, is one of the major virulence factors produced by B. pertussis and plays an important role in the early stages of respiratory tract colonization. This toxin uses an original […]
2019Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach, J Chem Inf Model 2019 Sep;.
2019Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells, Toxins (Basel) 2019 Jun;11(6).
2018Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function, PLoS ONE 2018;13(11):e0207899.
2018Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study, J Chem Inf Model 2018 Oct;.
2018Minimal NMR distance information for rigidity of protein graphs, Discrete Appl Math 2019 Mar;256:91-104.
2018re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling, BMC Struct. Biol. 2018 04;18(1):4.
2017A possible desensitized state conformation of the human α7 nicotinic receptor: A molecular dynamics study, Biophys. Chem. 2017 10;229:99-109.
2017Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics, Toxins (Basel) 2017 06;9(7).
2016Modification in hydrophobic packing of HAMP domain induces a destabilization of the auto-phosphorylation site in the histidine kinase CpxA, Biopolymers 2016 Oct;105(10):670-82.
2016Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA, J Chem Inf Model 2016 09;56(9):1762-75.
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