Gabriella Jonasson, Ph.D. Email & Phone Number

Paris, FR

Paris Area, France

As a member of the 3decision team, I help scientists all over the world get more information out of their protein structures. 3decision makes advanced structural analyses accessible to everyone and helps you optimize the structural knowledge management throughout the drug discovery process. https://3decision.discngine.com

Croissy-sur-Seine

► Binding free energy of protein:ligand complexes: Set up and applied the Free Energy Perturbation theory and the Linear Interaction Energy method using NAMD and Pipeline Pilot. ► Coarse grained molecular dynamics on protein:peptide complexes: Set up and applied coarse graining protocols (Gromacs and NAMD) using the Martini force field.

Saclay, France

Laboratory of Oxidative Stress and Detoxification - CEA/DSV/iBiTec-S/SB2SM/LSOD► Protein sequence alignment and analysis: Performed multiple sequence alignments on CYP and P-glycoprotein sequences. Performed phylogenetic analysis on CYP substrate recognition sites.► Homology modeling: Conceived homology models of plant CYPs, CYP2U1 and P-glycoprotein.►.

Laboratoire De Chimie Physique, Université Paris-Sud, Orsay, France

► Force field parameterization of a torsion-torsion coupling: Performed excited state quantum mechanics calculations on the GFP chromophore. Conceived a fitting algorithm to interpolate the QM data and define the torsion potential. ► Scientific programming: Created a new module in the parallelized version of the MD program AMBER (Fortran). ► Molecular.

Laboratoire Des Mécanismes Réactionnels, École Polytechnique, Palaiseau

Modeled the oxidation reaction path of a zinc finger motif by quantum calculations.

Department Of Drug Design, Sanofi-Aventis, Vitry-sur-Seine

Set up a new modeling protocole and executed a QM/MM study of the covalent binding of a ligand to a protein kinase.

Doctor Of Philosophy (Phd), Biophysical Chemistry

Thesis topic: A theoretical study of the fluorescence quenching in fluorescent proteins : force field, molecular mechanism and kinetic model

Master Of Science In Engineering (Civilingenjör), Chemical & Pharmaceutical Engineering

Master Of Science, Physical And Theoretical Chemistry

Bachelor Of Science, Physical Chemistry

Introductory Course, Bioinformatics

Protein analysis using SIB web-based tools: Sequence Analysis and Annotation, Protein Analysis and Visualisation, Homology Modeling.

Module Bioinformatique Intégrative Systémique Et Protéomique

Ecole De L’Innovation Thérapeutique, Therapeutic Innovation

Ccp5 Summer School, Methods In Molecular Simulation

Basic courses in molecular simulation methods with practical sessions. Advanced courses in simulation of organic and biomolecules.

Label Of Theoretical Chemistry, Theoretical Chemistry

Theoretical chemistry methods, statistical reactivity theory, ab initio models and methods, DFT, molecular simulation, quantum-classical.