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I am Emmanuelle Bignon, a Postdoctoral researcher at the CBL.
After obtaining my Master degree in chemistry (focused on Macromolecules, Aroma, Perfumes and Environment) at the University of Nice-Sophia Antipolis (France), I made a PhD in computational chemistry between the Ecole Normale Supérieure and the Analytical Sciences Institute in Lyon, France. My PhD project dealt with the understanding of the formation of DNA lesions, as well as their impact on the DNA structure, which drives their recognition by repair enzymes. Through this experience supervised by Pr. Christophe Morell and Pr. Elise Dumont, I developed strong skills in all-atom molecular dynamics simulations, quantum chemistry, and hybrid QM/MM calculations. Moreover, I acquired a solid background on biosystems and had the opportunity to maintain an intense cross-talk with experimentalist and theoretician collaborators.
My project here at the CBL is about the S-nitrosylation (SNO) of cysteines, a post-translational mutation (PTM) which plays an important role in the redox regulation of proteins. We are working on two main points that will provide an in-depth comprehension this PTM, which is thought to play a role in several cancer types.
On the one hand, we are investigating the structural impact of the SNO on biologically relevant proteins. It is important to study the structural and dynamical features of such proteins upon SNO to understand how this modification impacts their functions and regulates the cellular functions. However, the nitrosylated cysteine is a chemically very complex moiety and the the force field parameters describing this PTM, available for AMBER and GROMOS only, need to be tested. Thus, we are developing a robust benchmark that will serve as a framework for simulations on other systems harboring this PTM.
On the other hand, QM calculations are performed to unravel the mechanisms of formation of disulphide bridges involving an S-nitrosylated cysteine, the nitrosylation being thought to ease the S-thiolation reaction. We first investigate this reaction in small models with QM methods, and we aim to study them directly in relevant proteins to evaluate the impact of the amino acids surrounding by means of hybrid QM/MM calculations.
This work involves tight collaborations with experimentalists, notably with Dr. Giuseppe Filomeni from the Unit of Cell and Survival of the DCRC.
Publications: 10
Citations: 64
h-index: 5
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