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 […]
2017A possible desensitized state conformation of the human α7 nicotinic receptor: A molecular dynamics study, Biophys. Chem. 2017 Oct;229:99-109.
2017Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics, Toxins (Basel) 2017 Jun;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 Sep;56(9):1762-75.
2015Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel, Bioinformatics 2016 Jan;32(1):85-95.
2015Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules, J Cheminform 2015;7:45.
2015A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation, PLoS ONE 2015;10(7):e0133011.
2015Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets, J Chem Inf Model 2015 Jul;55(7):1413-25.
2015Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information, J Chem Theory Comput 2015 Jul;11(7):3446-54.
2015Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules, J Cheminform 2015;7:15.
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