Profil personnel
Personal profile
Dr. Thomas Simonson is Professor at Ecole Polytechnique, Paris, France and a senior CNRS scientist. He is active in the development and application of computational methods, including free energy simulation techniques. He is especially interested in electrostatic interactions and structure-function relationships in biomolecules and engineering protein-ligand interactions. His early work examined dielectric relaxation in proteins, providing first principles estimates of microscopic and macroscopic susceptibilities. Subsequent work focussed on major biochemical processes where electrostatics is central, including acid/base, redox processes, and ligand binding. Since 1989, Dr. Simonson has studied protein-ligand recognition with free energy simulations, developing software, methodology, and theory. Early work used RNase S and SNase as models to understand protein stability. Subsequent work focussed on the Ras oncoprotein, its downstream target Raf, the kinases Abl and Src, translational GTPases, and several aminoacyl-tRNA synthetases. In 2005, Dr. Simonson entered the field of computational protein design (CPD), developing a large body of code, methodology, and test systems. He created the Proteins@Home distributed computing platform, which used over 30.000 volunteer computers in 100 countries (Chem Eng News, 2007).
Intérêts de la recherche
Qualification académique
HDR (PhD Supervision Credentials)
Empreinte digitale
- 1 Profils similaires
Collaborations et principaux domaines de recherche des cinq dernières années
Résultat de recherche
-
Transition State-Based Computational Enzyme Design
Gaillard, T. & Simonson, T., 1 janv. 2026, Methods in Molecular Biology. Humana Press Inc., p. 165-186 22 p. (Methods in Molecular Biology; Vol 2979).Résultats de recherche: Le chapitre dans un livre, un rapport, une anthologie ou une collection › Chapitre › Revue par des pairs
-
Polarizable Models for Selected Endocrine Disrupting Chemicals and Their Hosts
Mazurek, A., Thirion, V., Szeleszczuk, Ł., Piquemal, J. P., Clavaguera, C. & Simonson, T., 1 déc. 2026, Dans: Journal of Computational Biophysics and Chemistry. 25, 12, p. 3169-3184 16 p.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
-
Classifying protein kinase conformations with machine learning
Reveguk, I. & Simonson, T., 1 avr. 2024, Dans: Protein Science. 33, 4, e4918.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
Accès ouvert -
Uncovering substrate specificity determinants of class IIb aminoacyl-tRNA synthetases with machine learning
Simonson, T., Mihaila, V. & Reveguk, I., 1 nov. 2024, Dans: Journal of Molecular Graphics and Modelling. 132, 108818.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
-
Computational protein design repurposed to explore enzyme vitality and help predict antibiotic resistance
Michael, E., Saint-Jalme, R., Mignon, D. & Simonson, T., 9 janv. 2023, Dans: Frontiers in Molecular Biosciences. 9, 905588.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
Accès ouvert -
Enzyme redesign and genetic code expansion
Opuu, V. & Simonson, T., 1 janv. 2023, Dans: Protein Engineering, Design and Selection. 36, gzad017.Résultats de recherche: Contribution à un journal › Article de révision › Revue par des pairs
Accès ouvert -
PLP-Dependent Enzyme Methionine γ-Lyase: Insights into the Michaelis Complex from Molecular Dynamics and Free Energy Simulations
Chen, X., Ferchaud, N., Briozzo, P., Machover, D. & Simonson, T., 19 sept. 2023, Dans: Biochemistry. 62, 18, p. 2791-2801 11 p.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
Accès ouvert -
Redesigning methionyl-tRNA synthetase for β-methionine activity with adaptive landscape flattening and experiments
Opuu, V., Nigro, G., Lazennec-Schurdevin, C., Mechulam, Y., Schmitt, E. & Simonson, T., 1 sept. 2023, Dans: Protein Science. 32, 9, e4738.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
Accès ouvert -
A Computational Model for the PLP-Dependent Enzyme Methionine γ-Lyase
Chen, X., Briozzo, P., Machover, D. & Simonson, T., 26 avr. 2022, Dans: Frontiers in Molecular Biosciences. 9, 886358.Résultats de recherche: Contribution à un journal › Article › Revue par des pairs
Accès ouvert -
How much can physics do for protein design?
Michael, E. & Simonson, T., 1 févr. 2022, Dans: Current Opinion in Structural Biology. 72, p. 46-54 9 p.Résultats de recherche: Contribution à un journal › Article de révision › Revue par des pairs
Accès ouvert